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sf-tags.tsv
We can make this file beautiful and searchable if this error is corrected: It looks like row 2 should actually have 8 columns, instead of 9 in line 1.
291 lines (291 loc) · 33.7 KB
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sf-tags.tsv
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_atom_sites.entry_id 0.014 1 1.00 1 30 r2ynosf {word} /30 1 r4asisf 4ASI
_atom_sites.fract_transf_matrix[1][1] 0.014 1 1.00 1 30 r2ynosf {0.005551 - 1} /29 2 r2c0wsf 1.000000 1 r4as1sf 0.011151
_atom_sites.fract_transf_matrix[1][2] 0.014 1 1.00 1 22 r2ynosf 0.000000 1 r1h6osf 0.006761 1 r2xqzsf 0.007914 1 r4aw6sf -0.005135 1 r4aytsf 0.003297 1 r4aywsf 0.005677 1 r4ayxsf 0.003205 1 r4az4sf 0.010568 1 r4b8csf -0.003938
_atom_sites.fract_transf_matrix[1][3] 0.014 1 1.00 1 21 r4b5osf 0.000000 1 r1h8dsf 0.002585 1 r4aw6sf -0.002073 1 r4as1sf 0.002419 1 r4b2isf 0.014169 1 r4b32sf 0.014036 1 r4b8csf -0.000005 1 r4as5sf 0.005075 1 r4b33sf 0.014065 1 r2ynosf 0.001452
_atom_sites.fract_transf_matrix[2][1] 0.014 1 1.00 1 30 r2ynosf 0.000000
_atom_sites.fract_transf_matrix[2][2] 0.014 1 1.00 1 30 r2ynosf {0.00641 - 1} /29 2 r2c0wsf 1.000000 1 r4b1fsf 0.013162
_atom_sites.fract_transf_matrix[2][3] 0.014 1 1.00 1 28 r2ynosf 0.000000 1 r4aw6sf -0.002093 1 r4b8csf -0.000073
_atom_sites.fract_transf_matrix[3][1] 0.014 1 1.00 1 30 r2ynosf 0.000000
_atom_sites.fract_transf_matrix[3][2] 0.014 1 1.00 1 30 r2ynosf 0.000000
_atom_sites.fract_transf_matrix[3][3] 0.014 1 1.00 1 30 r2ynosf {0.001852 - 1} /29 2 r2c0wsf 1.000000 1 r4az4sf 0.004359
_atom_sites.fract_transf_vector[1] 0.014 1 1.00 1 30 r2ynosf 0.00000
_atom_sites.fract_transf_vector[2] 0.014 1 1.00 1 30 r2ynosf 0.00000
_atom_sites.fract_transf_vector[3] 0.014 1 1.00 1 30 r2ynosf 0.00000
_audit.creation_date 81.717 1 1.30 5 226426 r9duesf {word} 1 r1vpfsf {19 - 19}
_audit.creation_method 0.002 1 1.00 1 3 r8wzosf {text} 1 r5wfnsf {line}
_audit.revision_id 88.923 1 1.29 5 187355 r9duesf 1_0 44377 r9iy2sf 1_1 8877 r3zdwsf 4_0 2220 r8zlhsf 1_2 1693 r7tqkAsf 1 122 r8ho1sf 1_3 33 r5m3tsf 2_0 17 r5fw0sf 2 8 rxxxxsf 4_1 3 r4b0rsf 3 3 r2bypsf 5_0 3 r2vpqsf 3_0 1 r1h6osf 0 1 r3sn5sf 1-2 1 r4pwssf 1-1 1 r1qm6sf 4_2 1 r2ypusf 2_1 1 r2hhbsf 1_4
_audit.update_record 88.368 1 1.30 5 4420 r6dmlsf {text} 238057 r9duesf {line} 1029 r9iy2sf {word}
_cell.Z_PDB 0.002 1 1.00 1 4 r4yawsf 8
_cell.angle_alpha 99.290 1 1.00 1 211087 r9duesf {58.8 - 124.813}
_cell.angle_alpha_esd 0.003 1 1.00 1 1 r7f1lAsf 90.000 1 r8b7xAsf 0.042 1 r8pejAsf 0.017 1 r9f5hAsf 0.171 1 r9g9rAsf 0.104 1 r9g9sAsf 0.097
_cell.angle_beta 99.290 1 1.00 1 211087 r9duesf {45.399 - 164.339}
_cell.angle_beta_esd 0.009 1 1.00 1 2 r8rp4Asf 0.029 2 r9g9sAsf 0.043 1 r8rp5Asf 0.053 1 r8pejAsf 0.018 1 r8rp3Asf 0.048 1 r8b7xAsf 0.041 1 r8oxvAsf 0.256 1 r8bmyAsf 0.074 1 r8oxwAsf 0.107 1 r8oxyAsf 0.132 1 r8bmzAsf 0.116 1 r8un9Asf 0.101 1 r9f5hAsf 0.092 1 r9g9rAsf 0.105 1 r8olhAsf 0.021 1 r8rmwAsf 0.075 1 r7f1lAsf 109.103 1 r8ogxAsf 0.036
_cell.angle_gamma 99.290 1 1.00 1 211087 r9duesf {57.764 - 123.614}
_cell.angle_gamma_esd 0.003 1 1.00 1 1 r8b7xAsf 0.030 1 r8pejAsf 0.029 1 r7f1lAsf 90.000 1 r9f5hAsf 0.084 1 r9g9rAsf 0.131 1 r9g9sAsf 0.060
_cell.details 0.000 1 1.00 1 1 r7q3vsf The data have been expanded to P1 space group (see https://doi.org/10.1107/S2052252521011891). This is recognized as twinning by Xtriage.
_cell.entry_id 95.593 1 1.00 1 202660 r9duesf {word} 566 r8e90sf {1 - 7e+99}
_cell.formula_units_Z 0.018 1 1.00 1 10 r4b8csf 4 6 r4b4csf 1 4 r4b13sf 12 4 r4b33sf 2 4 r2ynosf 8 3 r4ayxsf 6 2 r4b0fsf 56 1 r1h1ksf 52 1 r4asusf 36 1 r2bjksf 18 1 r2c0wsf 5 1 r4as3sf 16
_cell.length_a 99.290 1 1.00 1 211087 r9duesf {1 - 1009.8}
_cell.length_a_esd 0.016 1 1.00 1 33 r9g9sAsf {0.007 - 35.17} /30 2 r8ssfAsf 0.149 2 r8pejAsf 0.019 2 r8p1sAsf 0.060 1 r7f1lAsf 35.170
_cell.length_b 99.290 1 1.00 1 211087 r9duesf {1 - 1198.07}
_cell.length_b_esd 0.016 1 1.00 1 33 r9g9sAsf {0.008 - 63.6} /32 2 r8oxwAsf 0.060 1 r8bmzAsf 0.052
_cell.length_c 99.290 1 1.00 1 211087 r9duesf {1 - 1933.3}
_cell.length_c_esd 0.016 1 1.00 1 33 r9g9sAsf {0.012 - 39.17} /31 3 r8rp4Asf 0.021 1 r8un9Asf 0.098
_cell.volume 0.220 1 1.00 1 467 r9db5sf {86842.8 - 7.22578e+06}
_database_2.database_code 0.014 1 1.00 1 28 r2ynosf PDB 1 r2xqzsf 2XQZ 1 r4ar4sf 4AR4
_database_2.database_id 0.014 1 1.00 1 30 r2ynosf {word} /29 2 r4ar4sf PDB 1 r4b8csf 4B8C
_diffrn.ambient_temp 0.131 1 1.01 3 163 r4frysf ? 66 r8qq7sf 100 6 r3nouEsf 173 6 r6p58sf 150 6 r3nouBsf 170 6 r3nouHsf 120 6 r3nouIsf 140 6 r7qacsf 293 5 r4artsf 110 3 r3nouMsf 180 3 r3nouAsf 130 3 r1jjvAsf 100.0 3 r3nouPsf 160 1 r4j5oAsf 296
_diffrn.crystal_id 40.576 1 1.00 16 1913 r6vzxAsf {word} 84649 r9jhvAsf {1 - 676} /30 86340 r9jhvAsf 1 83 r8ucyAsf 2
_diffrn.crystal_treatment 0.115 1 1.02 3 1 r7ux8sf {text} 82 r8qmgsf {line} 166 r7l3mBsf {word}
_diffrn.details 16.498 1 1.00 16 4260 r8w84Csf {text} 30811 r9jhvAsf {line} 57 r8qq7sf {word}
_diffrn.id 43.874 1 1.00 16 93227 r9jhvAsf 1 159 r8rd5Asf 2 89 r8ucyBsf 3 56 r8ucyCsf 4 9 r8ucyDsf 5 5 r8b2tAsf 6 5 r8b2tAsf 7 4 r8b2tAsf 8 3 r8b2tAsf 12 3 r8b2tAsf 11 3 r8b2tAsf 10 3 r8b2tAsf 9 3 r1jjvAsf 1jjv 2 r8d5kAsf 13 1 r8d5kAsf 15 1 r8d5kAsf 16 1 r8d5kAsf 14
_diffrn.pdbx_serial_crystal_experiment 0.001 1 1.00 1 2 r8qq7sf N
_diffrn_measurement.details 0.144 1 1.15 16 1 r8tw0Asf {text} 352 r9jhvAsf {line}
_diffrn_measurement.diffrn_id 0.144 1 1.15 16 307 r9jhvAsf 1 12 r8rd5Asf 2 6 r8p1sAsf 3 4 r8owwAsf 4 3 r8b2tAsf 5 3 r8b2tAsf 6 3 r8b2tAsf 7 3 r8b2tAsf 8 2 r8b2tAsf 9 2 r8b2tAsf 10 2 r8b2tAsf 11 2 r8b2tAsf 12 1 r8d5kAsf 14 1 r8d5kAsf 16 1 r8d5kAsf 15 1 r8d5kAsf 13
_diffrn_orient_matrix.UB[1][1] 0.041 1 1.00 1 87 r9febGsf {-0.0266609 - 0.0269074}
_diffrn_orient_matrix.UB[1][2] 0.041 1 1.00 1 87 r9febGsf {-0.0210301 - 0.0255356}
_diffrn_orient_matrix.UB[1][3] 0.041 1 1.00 1 87 r9febGsf {-0.0124583 - 0.0186808}
_diffrn_orient_matrix.UB[2][1] 0.041 1 1.00 1 87 r9febGsf {-0.016017 - 0.0250249}
_diffrn_orient_matrix.UB[2][2] 0.041 1 1.00 1 87 r9febGsf {-0.0278054 - 0.0170909}
_diffrn_orient_matrix.UB[2][3] 0.041 1 1.00 1 87 r9febGsf {-0.0157157 - 0.0177381}
_diffrn_orient_matrix.UB[3][1] 0.041 1 1.00 1 87 r9febGsf {-0.0232996 - 0.0264681}
_diffrn_orient_matrix.UB[3][2] 0.041 1 1.00 1 87 r9febGsf {-0.0168333 - 0.0176436}
_diffrn_orient_matrix.UB[3][3] 0.041 1 1.00 1 87 r9febGsf {-0.0192692 - 0.0102886}
_diffrn_orient_matrix.diffrn_id 0.041 1 1.00 1 87 r9febGsf 1
_diffrn_radiation.diffrn_id 0.714 1 1.03 16 1512 r9jhvAsf 1 14 r8rd5Asf 2 8 r8p1sAsf 3 3 r8owwAsf 4 3 r8b2tAsf 6 3 r8b2tAsf 7 2 r8b2tAsf 5 2 r8b2tAsf 8 2 r8b2tAsf 9 2 r8b2tAsf 10 2 r8b2tAsf 11 2 r8b2tAsf 12 1 r8d5kAsf 14 1 r8d5kAsf 16 1 r8d5kAsf 15 1 r8d5kAsf 13
_diffrn_radiation.id 0.117 1 1.00 1 249 r4ia5sf 1
_diffrn_radiation.pdbx_wavelength 0.118 1 1.01 3 4 phasing_set {word} 249 r4ia5sf {0.835 - 1.7587} /78 45 r4fqzsf 1.00000 39 r3uk8sf 1.54178 25 r4ffcsf 1.54180 8 r4fcksf 0.97950
_diffrn_radiation.wavelength_id 0.714 1 1.03 16 1551 r9jhvAsf 1 4 r7n7vBsf 2 3 r7qacBsf 3 1 r7qacEsf 7 1 r7qacEsf 6
_diffrn_radiation_wavelength.id 93.939 1 1.01 6 199674 r9duesf 1 1331 r9f5bAsf 2 924 r9f5bBsf 3 94 r8wu5sf 4 7 r8ucyDsf 5 2 r2q3tsf 0.97916, 2 r7qacEsf 6 1 r1o59sf 0.918370, 1 r7qacEsf 7 1 r3qbaAsf -
_diffrn_radiation_wavelength.wavelength 90.542 1 1.01 6 10 r8g50sf {line} 70 r9it1sf {word} 194731 r9duesf {0 - 1.86358e+09}
_diffrn_radiation_wavelength.wt 0.030 1 1.30 3 81 r8h7csf 1.0 1 r7qacEsf 0.5
_diffrn_refln.F_meas_au 0.001 4344 13090.00 21836 26180 r6y14Asf {5.98 - 1294}
_diffrn_refln.F_meas_sigma_au 0.001 4344 13090.00 21836 26180 r6y14Asf {2.24 - 290.4}
_diffrn_refln.crystal_id 0.001 4344 145224.33 397750 435673 r7atgAsf 1
_diffrn_refln.diffrn_id 0.638 4698 426979.79 7349644 572158225 r9jhvAsf 1 4708232 r8rd5Asf 2 1882366 r8p1sAsf 3 364693 r8owwAsf 4 70058 r8b2tAsf 8 48056 r8b2tAsf 7 35303 r8b2tAsf 12 35121 r8b2tAsf 9 34929 r8b2tAsf 11 28619 r8b2tAsf 6 21064 r8b2tAsf 10 18158 r8b2tAsf 5 6732 r8d5kAsf 16 8 r8d5kAsf 15 4 r8d5kAsf 14 3 r8d5kAsf 13
_diffrn_refln.id 0.638 4698 426979.79 7349644 579411571 r9jhvAsf {1 - 7.34964e+06}
_diffrn_refln.index_h 0.640 4344 426358.27 7349644 579847244 r9jhvAsf {-164 - 168}
_diffrn_refln.index_k 0.640 4344 426358.27 7349644 579847243 r9jhvAsf {-179 - 5.40029e+08}
_diffrn_refln.index_l 0.640 4344 426358.27 7349644 579847243 r9jhvAsf {-434 - 434}
_diffrn_refln.intensity_meas 0.001 21836 209793.00 397750 419586 r7atgAsf {-3749.1 - 999999}
_diffrn_refln.intensity_net 0.638 4698 426979.79 7349644 1 r8sjuEsf {word} 579411568 r9jhvAsf {-1.243e+07 - 1.142e+09}
_diffrn_refln.intensity_sigma 0.639 4698 426660.16 7349644 579831154 r9jhvAsf {-5.925e+07 - 1.673e+08}
_diffrn_refln.pdbx_F_minus 0.000 4336 4336.00 4336 4336 r6y13Asf {12.25 - 1294}
_diffrn_refln.pdbx_F_minus_sigma 0.000 4336 4336.00 4336 4336 r6y13Asf {6.56 - 290.4}
_diffrn_refln.pdbx_F_plus 0.000 4292 4292.00 4292 4292 r6y13Asf {12.25 - 1294}
_diffrn_refln.pdbx_F_plus_sigma 0.000 4292 4292.00 4292 4292 r6y13Asf {6.56 - 290.4}
_diffrn_refln.pdbx_anom_difference 0.000 4284 4284.00 4284 4284 r6y13Asf {-122.7 - 196.1}
_diffrn_refln.pdbx_anom_difference_sigma 0.000 4284 4284.00 4284 4284 r6y13Asf {0 - 118}
_diffrn_refln.pdbx_detector_x 0.041 9561 453770.65 4140035 39931817 r9febGsf {4.1 - 4144.7}
_diffrn_refln.pdbx_detector_y 0.041 9561 453770.65 4140035 39931817 r9febGsf {3.8 - 4366.7}
_diffrn_refln.pdbx_image_id 0.145 9561 528127.43 7324278 162663248 r9jhvAsf {1 - 9000}
_diffrn_refln.pdbx_r_free_flag 0.001 4344 18961.50 33579 5786 r6y14Asf 1 1867 r6y14Asf 0 1767 r6y14Asf 10 1742 r6y14Asf 4 1717 r6y14Asf 3 1717 r6y14Asf 9 1702 r6y14Asf 11 1693 r6y14Asf 2 1684 r6y14Asf 19 1680 r6y14Asf 18 1679 r6y14Asf 13 1676 r6y14Asf 6 1673 r6y14Asf 15 1671 r6y14Asf 12 1670 r6y14Asf 16 1648 r6y14Asf 14 1646 r6y14Asf 5 1640 r6y14Asf 7 1636 r6y14Asf 8 1629 r6y14Asf 17
_diffrn_refln.pdbx_scale_value 0.041 9561 453770.65 4140035 39931817 r9febGsf {0.190459 - 135.306}
_diffrn_refln.pdbx_scan_angle 0.136 9561 539792.32 7324278 156539774 r9jhvAsf {-630.65 - 3599.6}
_diffrn_refln.scale_group_code 0.495 4344 396562.73 7349644 417183995 r8s1kAsf 1
_diffrn_refln.standard_code 0.488 11908 400625.30 7349644 415448439 r8s1kAsf 1
_diffrn_refln.status 0.001 4344 145224.33 397750 415670 r7atgAsf o 11743 r6y14Asf x 8260 r7atgAsf f
_diffrn_refln.wavelength_id 0.493 4344 397279.12 7349644 413933923 r8s1kAsf 1 1817007 r7n7vBsf 2 989866 r7qacBsf 3 2509 r7qacEsf 6 2489 r7qacEsf 7
_diffrn_reflns.details 0.000 1 1.00 1 1 r1hgvsf {text}
_diffrn_reflns.diffrn_id 27.450 1 1.00 1 58345 r9j9asf 1 9 r7qacAsf 2 1 r7qacEsf 6 1 r7qacCsf 4 1 r7qacDsf 5 1 r7qacBsf 3
_diffrn_reflns.limit_h_max 24.158 1 1.00 1 51360 r9j9asf {0 - 224} /175 1684 r8rkgsf 30
_diffrn_reflns.limit_h_min 24.158 1 1.00 1 51360 r9j9asf {-232 - 52} /177 34536 r9j9asf 0 569 r8ohqsf -27
_diffrn_reflns.limit_k_max 24.158 1 1.00 1 51360 r9j9asf {0 - 247} /199 1328 r8q6hsf 34
_diffrn_reflns.limit_k_min 24.158 1 1.00 1 51360 r9j9asf {-195 - 30} /96 47672 r9j9asf 0 909 r8xf3sf 1
_diffrn_reflns.limit_l_max 24.158 1 1.00 1 51360 r9j9asf {-33 - 426} /292 1029 r8sg5sf 39
_diffrn_reflns.limit_l_min 24.158 1 1.00 1 51360 r9j9asf {-425 - 84} /251 45561 r9j9asf 0 110 r8xglsf -35
_diffrn_reflns.number 27.271 1 1.00 1 57976 r9j9asf {209 - 9.16658e+06}
_diffrn_reflns.pdbx_d_res_high 27.448 1 1.00 1 1 r2o69sf {word} 58352 r9j9asf {0.317 - 10.273}
_diffrn_reflns.pdbx_d_res_low 27.435 1 1.00 1 3 r2o69sf {word} 58322 r9j9asf {4.998 - 632.23}
_diffrn_reflns.pdbx_number_obs 24.322 1 1.00 1 51708 r9j9asf {0 - 9.16658e+06}
_diffrn_scale.group_code 0.000 1 1.00 1 1 r5n1uAsf 1
_diffrn_scale_group.I_net 0.001 1 1.00 1 1 r4yokAsf 1.0 1 r8cx4Asf 1.00
_diffrn_scale_group.code 0.023 1 1.00 1 49 r8ckesf 1
_diffrn_standard_refln.code 0.010 1 1.00 1 22 r8e4dCsf 1
_diffrn_standard_refln.diffrn_id 0.010 1 1.00 1 20 r8e4dCsf 1 1 r6wfvBsf 2 1 r6wfvCsf 3
_diffrn_standard_refln.index_h 0.009 1 1.00 1 17 r8dapEsf 0 1 r8cx4Asf -37 1 r8e4dCsf 1
_diffrn_standard_refln.index_k 0.009 1 1.00 1 18 r8dapEsf 0 1 r8e4dCsf 1
_diffrn_standard_refln.index_l 0.009 1 1.00 1 14 r8dapEsf 3 4 r8e4dCsf 1 1 r5s9lAsf -4
_entry.id 95.967 1 1.00 1 203452 r9duesf {word} 571 r8e90sf {1 - 7e+99}
_exptl_crystal.description 0.237 1 1.00 1 393 r9febsf xxxx 87 r9febGsf crystal 1 4 r7u3pAsf 7u3p 4 r7u3qAsf 7u3q 4 r7u42Asf 7u42 4 r7u43Asf 7u43 4 r7u44Asf 7u44 4 r7u45Asf 7u45
_exptl_crystal.id 95.358 1 1.00 2 202702 r9duesf 1 20 r8ucyAsf 2 2 r7qacBsf 3 1 r6vzxBsf B04-2 1 r6vzxAsf B04-1 1 r7qacEsf 6 1 r7qacCsf 4 1 r7qacDsf 5
_pdbx_audit_conform.dict_location 0.395 1 1.00 1 426 r9g9ssf https://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic 414 r9febCsf http://mmcif.wwpdb.org/dictionaries/ascii/mmcif_pdbx_v50.dic
_pdbx_audit_conform.dict_name 0.395 1 1.00 1 840 r9g9ssf mmcif_pdbx.dic
_pdbx_audit_conform.dict_version 0.395 1 1.00 1 840 r9g9ssf 5.339
_pdbx_powder_data.pd_calc_intensity_total 0.020 4534 7143.88 30432 300043 r6vc1sf {-748.17 - 88509}
_pdbx_powder_data.pd_meas_2theta_scan 0.008 5000 8114.00 30432 129824 r6vc1sf {0.515 - 55.7766}
_pdbx_powder_data.pd_meas_intensity_total 0.021 4800 8985.02 30432 79824 r6vc1sf {word} 324502 r4idwsf {2 - 71510}
_pdbx_powder_data.pd_proc_intensity_bkg_calc 0.021 4359 7534.20 30432 1 r4idwHsf {word} 339038 r6vc1sf {-8451.9 - 144532}
_pdbx_powder_data.pd_proc_intensity_total 0.002 4359 8122.25 10988 32489 r2o2wsf {0 - 15540}
_pdbx_powder_data.pd_proc_ls_weight 0.021 4359 7562.98 30432 5000 r2hs9Bsf {word} 335334 r6vc1sf {0 - 124237}
_pdbx_powder_data.unknown 0.000 4532 4532.00 4532 4532 r2hs9Bsf {-157 - 13069}
_pdbx_refln_signal_binning.ordinal 0.041 7 7.00 7 87 r9febCsf 7 87 r9febCsf 6 87 r9febCsf 4 87 r9febCsf 2 87 r9febCsf 5 87 r9febCsf 3 87 r9febCsf 1
_pdbx_refln_signal_binning.upper_threshold 0.041 7 7.00 7 609 r9febCsf {1.2 - 114.89} /458 87 r9febCsf 1.20 4 r8p5rCsf 31.50
_refln.A_calc 0.054 1878 15111.32 48118 1722691 r4fivsf {-31486.2 - 31711.3}
_refln.B_calc 0.054 1878 15111.32 48118 1722690 r4fivsf {-8793.66 - 23860.2}
_refln.F_calc 15.127 6 54291.00 2554728 1095 r2o69sf {word} 1745997542 r9csysf {-1759.79 - 1.19761e+07}
_refln.F_calc_au 12.015 389 51262.09 1824194 1309387580 r9duesf {0 - 1.13451e+06}
_refln.F_meas 0.017 7248 64399.92 211264 2318397 r9febsf {0 - 11562.9}
_refln.F_meas_au 84.307 100 54751.97 9166584 1637 r2o69sf {word} 9813358119 r9duesf {-1e+10 - 3.89024e+07}
_refln.F_meas_sigma 0.017 7248 64399.92 211264 2318397 r9febsf {0 - 484.91}
_refln.F_meas_sigma_au 84.053 100 54833.45 9166584 5610 r4jecsf {word} 9798402896 r9duesf {-1e+10 - 8.56453e+06}
_refln.F_meas_sigma_uncorrected 0.000 217593 217593.00 217593 217593 r1reqsf {0 - 131.7}
_refln.F_meas_uncorrected 0.000 217593 217593.00 217593 217593 r1reqsf {0 - 3316.5}
_refln.F_squared_calc 0.025 1689 5691.85 39229 307360 r7qacsf {0 - 6.19862e+07}
_refln.F_squared_meas 0.075 1344 43002.57 353944 6837408 r4nagsf {-1228.85 - 1.28423e+08}
_refln.F_squared_sigma 0.055 1344 57358.98 353944 6653642 r4nagsf {0 - 1.29193e+07}
_refln.crystal_id 98.463 39 62175.10 9166584 12952152230 r9duesf 1 52090157 r8ucyAsf 2 5002773 r4tohAsf 0 3421994 r4czwBsf 3 1500314 r7qacCsf 4 748418 r4u9oAsf 27 40237 r7qacDsf 5 37232 r4gmaHsf 6 23069 r3um7Asf 676 13164 r4gmaJsf 8 11511 r3s9kAsf a4 6160 r4gmaIsf 7 4584 r4gmaMsf 9 1 r2w4qsf REFLECTIONS 1 r3zqosf OF
_refln.d_spacing 0.030 1683 6075.31 45271 388820 r7qacsf {0.00036 - 55.739}
_refln.diffrn_id 0.000 627576 627576.00 627576 627576 r4i79Asf 1
_refln.fiber_F_meas_au 0.000 2411 2411.00 2411 2411 r1ql1sf {21.3 - 4684.3}
_refln.fiber_coordinate 0.000 2411 2411.00 2411 2411 r1ql1sf {0.0025 - 0.315}
_refln.fiber_layer 0.000 2411 2411.00 2411 2411 r1ql1sf {0 - 23} /24 126 r1ql1sf 2 126 r1ql1sf 3 125 r1ql1sf 4 124 r1ql1sf 5 120 r1ql1sf 0
_refln.fom 23.454 147 52119.24 2215666 247 r2o69sf {word} 2598821177 r9duesf {-9948.76 - 3795.06}
_refln.id 0.000 627576 627576.00 627576 627576 r4i79Asf {1 - 627576}
_refln.index_h 99.357 38 61979.94 9166584 10873 r1e6iAsf {word} 13092011550 r9duesf {-232 - 3072}
_refln.index_k 99.357 38 61979.94 9166584 13092022423 r9duesf {-195 - 68783}
_refln.index_l 99.357 38 61979.94 9166584 13092022423 r9duesf {-8.11167e+06 - 3.12875e+06}
_refln.intensity_calc 0.008 1931 58512.62 447539 936202 r2o90sf {-405.8 - 3.40642e+06}
_refln.intensity_meas 36.973 38 62156.05 4328009 8447 r3us2sf {word} 4885643759 r9dtcsf {-9.26415e+09 - 1.31187e+11}
_refln.intensity_meas_unknown 0.000 16425 16425.00 16425 16425 r1j0wsf {-406.3 - 320772}
_refln.intensity_net 0.000 627576 627576.00 627576 627576 r4i79Asf {-883.1 - 244700}
_refln.intensity_sigma 36.973 38 62166.52 4328009 1603 r4v87sf {word} 4886535731 r9dtcsf {-186400 - 4.25327e+21}
_refln.intensity_sigma_unknown 0.000 16425 16425.00 16425 16425 r1j0wsf {-1 - 10261}
_refln.pdbx_DELFWT 24.513 389 51905.77 2003157 2704965253 r9duesf {-16188.7 - 1.04394e+06}
_refln.pdbx_DELPHWT 23.834 389 52221.72 2003157 2646126658 r9duesf {-360 - 360}
_refln.pdbx_FWT 26.591 389 58667.69 2102461 3316543003 r9duesf {-8088.01 - 8.77154e+06}
_refln.pdbx_F_calc_part_solvent 0.089 3103 29478.01 172479 5571344 r3atjsf {-31.72 - 177296}
_refln.pdbx_F_calc_with_solvent 1.289 466 64418.82 1317535 176571991 r9db5sf {6.40642e-06 - 98660.8}
_refln.pdbx_F_minus 15.741 54 45507.85 1902429 1522920354 r9dtcsf {-470.621 - 901962}
_refln.pdbx_F_minus_sigma 15.740 54 45508.27 1902429 1522797695 r9dtcsf {-146.697 - 31400.6}
_refln.pdbx_F_plus 15.783 1 49804.30 1902592 1671183257 r9dtcsf {-279.686 - 4.2535e+20}
_refln.pdbx_F_plus_sigma 15.783 1 49806.36 1902592 1671202683 r9dtcsf {-416.232 - 58091.5}
_refln.pdbx_HL_A_iso 4.350 848 53939.64 1199317 49374 r3pplDsf {word} 498730460 r9cu9sf {-7969.26 - 9159.93}
_refln.pdbx_HL_B_iso 4.349 848 53942.86 1199317 1680 r3pohDsf {word} 498754027 r9cu9sf {-6089.79 - 7194.95}
_refln.pdbx_HL_C_iso 4.355 848 53868.52 1199317 498714751 r9cu9sf {-898.94 - 1094.45}
_refln.pdbx_HL_D_iso 4.326 848 53928.06 1199317 495922406 r9cu9sf {-1805.3 - 898.12}
_refln.pdbx_I_minus 17.410 1 46653.59 1902867 1726789289 r9dtcsf {-5.70949e+09 - 1.0908e+10}
_refln.pdbx_I_minus_sigma 17.410 1 46649.41 1902867 1726634463 r9dtcsf {-525.4 - 8.20565e+09}
_refln.pdbx_I_plus 17.443 1 50564.04 1902867 1875116882 r9dtcsf {-9.26415e+09 - 6.56766e+10}
_refln.pdbx_I_plus_sigma 17.443 1 50563.25 1902867 1875087708 r9dtcsf {-469.5 - 1.2426e+11}
_refln.pdbx_PHWT 25.634 389 61578.72 2102461 3355793788 r9duesf {-360 - 360}
_refln.pdbx_anom_difference 15.260 1 46632.11 1902168 1512838885 r9dtcsf {-80451.6 - 4.2535e+20}
_refln.pdbx_anom_difference_sigma 15.261 1 46625.70 1902168 1512770699 r9dtcsf {-855 - 5.52166e+06}
_refln.pdbx_fiber_F_meas_au 0.002 946 3496.80 6588 17484 r3pdmsf {-999 - 32187.1}
_refln.pdbx_fiber_coordinate 0.002 946 2724.00 4300 10896 r2xkmsf {0 - 100}
_refln.pdbx_fiber_layer 0.002 946 3496.80 6588 17484 r3pdmsf {0 - 72} /57 810 r3pdmsf 1
_refln.pdbx_fom_weighted_fmap 0.009 7813 43847.16 132161 833096 r4fsvEsf {0 - 5211.04}
_refln.pdbx_gsas_i100_meas 0.022 1683 4212.19 8812 197973 r4idwsf {0 - 100}
_refln.pdbx_phase_calc_part_solvent 0.089 3103 29478.01 172479 5571344 r3atjsf {0 - 35112}
_refln.pdbx_phase_calc_with_solvent 1.289 466 64418.82 1317535 176571991 r9db5sf {-180 - 180}
_refln.pdbx_r_free_flag 33.664 389 60625.30 2392685 4338892315 r9duesf {-1 - 348} /350 936335533 r9duesf 0 695547107 r9duesf 1 147611855 r9duesf 2
_refln.pdbx_signal 0.098 974 64830.08 470390 13549487 r9febCsf {-1.08 - 114.89}
_refln.pdbx_signal_status 0.098 1018 66046.16 479872 13549487 r9febCsf m 229711 r9febCsf o 24450 r8s5fCsf u
_refln.phase_calc 27.056 6 52982.07 2554728 3083 r2w4qsf {word} 3047525593 r9duesf {-1688.92 - 9500.5}
_refln.phase_meas 1.766 243 43217.56 651008 2963 r2o69sf {word} 162235766 r9c9qsf {-180 - 3070}
_refln.scale_group_code 98.152 39 61866.45 9166584 12907918234 r9duesf 1 1521283 r4czxAsf 2 31468 r6wf4Bsf 3 16465 r4czwCsf 4 1 r1kh0sf 0 1 r3zqosf REFLECTIONS
_refln.standard_code 0.000 627576 627576.00 627576 627576 r4i79Asf 1
_refln.status 98.593 39 61723.97 9166584 11863465737 r9duesf o 544185387 r9duesf x 500688780 r9duesf f 20073815 r9db5sf < 8847527 r9bpesf h 205768 r8rcgsf - 96000 r8qmfsf l 27842 r1w3bsf 1 1 r1w3bsf 0
_refln.wavelength_id 98.546 39 62146.97 9166584 12562365852 r9duesf 1 278771678 r9f5bAsf 2 163961077 r9f5bBsf 3 11562182 r8ucyCsf 4 3104598 r4gi7Asf 0 335450 r8ucyDsf 5 1 r3zqosf END 1 r2w4qsf OF
_refln.weight 0.031 6765 29457.76 117431 1944212 r4v2gsf {0 - 6.874}
_reflns.d_resolution_high 8.438 1 1.00 2 17940 r9febCsf {0.673 - 11.983}
_reflns.d_resolution_low 8.438 1 1.00 2 17940 r9febCsf {4.999 - 540.072}
_reflns.details 0.155 1 1.00 1 327 r9febCsf {text} 2 r4hnasf {line}
_reflns.entry_id 5.098 1 1.00 1 10816 r9cylsf {word} 23 r4e99sf {1 - 4e+99}
_reflns.limit_h_max 8.272 1 1.00 1 17585 r8wzosf {0 - 240} /143 614 r4nqnsf 27
_reflns.limit_h_min 8.272 1 1.00 1 17585 r8wzosf {-188 - 7} /149 12241 r4przsf 0 206 r4fgesf -28
_reflns.limit_k_max 8.272 1 1.00 1 17585 r8wzosf {0 - 227} /146 475 r4fezsf 36
_reflns.limit_k_min 8.272 1 1.00 1 17585 r8wzosf {-121 - 8} /77 16323 r8wzosf 0 286 r4fg0sf 1
_reflns.limit_l_max 8.272 1 1.00 1 17585 r8wzosf {0 - 493} /231 369 r4flfsf 37
_reflns.limit_l_min 8.272 1 1.00 1 17585 r8wzosf {-493 - 6} /176 15464 r8wzosf 0 44 r4f6vsf -39
_reflns.number_all 8.285 1 1.00 2 17614 r8wzosf {147 - 3.5244e+06}
_reflns.number_obs 8.426 1 1.00 1 17913 r9febCsf {0 - 3.00194e+06}
_reflns.pdbx_CC_half 0.153 1 1.00 1 326 r9febCsf {0.892 - 1} /30 86 r8qc4Dsf 0.999 59 r9b1qAsf 0.998 43 r8sjvAsf 1.000 27 r8vdjDsf 0.996 23 r9febEsf 0.995 21 r9febCsf 0.997 12 r9ev6Fsf 0.994
_reflns.pdbx_CC_half_anomalous 0.153 1 1.00 1 325 r9febCsf {-0.924 - 0.972} /251 17 r8qn5Esf 0.0 5 r9b1qDsf -0.069
_reflns.pdbx_Rmerge_I_obs 0.153 1 1.00 1 326 r9febCsf {0.0164 - 0.8708}
_reflns.pdbx_Rpim_I_all 0.153 1 1.00 1 326 r9febCsf {0.012 - 0.374}
_reflns.pdbx_Rrim_I_all 0.153 1 1.00 1 326 r9febCsf {0.0214 - 0.9507}
_reflns.pdbx_absDiff_over_sigma_anomalous 0.153 1 1.00 1 326 r9febCsf {0.453 - 1.065} /208 7 r8vdjFsf 0.728
_reflns.pdbx_aniso_B_tensor_eigenvalue_1 0.085 1 1.00 1 181 r9cylsf {-63.1645 - 591.6} /65 40 r8sjtAsf 0.0 18 r9febCsf 0.0000 4 r7qzrCsf 23.0
_reflns.pdbx_aniso_B_tensor_eigenvalue_2 0.085 1 1.00 1 181 r9cylsf {-63.1645 - 350.8} /69 40 r8sjtAsf 0.0 6 r8r3esf 0.0000
_reflns.pdbx_aniso_B_tensor_eigenvalue_3 0.085 1 1.00 1 181 r9cylsf {-63.1645 - 767.6} /51 40 r8sjtAsf 0.0 40 r9ev4Csf 0.0000 4 r7qzrCsf 38.4
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1] 0.085 1 1.00 1 142 r9febCsf 1.0000 6 r9cylsf 1 2 r8sc8Asf 0.8302 2 r8gm5Asf 0.9306 2 r8tgdCsf 0.9957 2 r9ev6Csf 0.9994 2 r8qn5Csf 0.9984 2 r8r3esf 0.9007 2 r8s5fCsf 0.7674 2 r9ev5Csf 0.7702 2 r8ar7Csf 0.9732 2 r8otmCsf 0.9699 2 r8tbqsf 0.8136 2 r8qc4Csf 0.9595 2 r8fnyAsf 0.9537 2 r7u3tAsf 0.5882 2 r7u3oAsf 0.7732 1 r7z21sf 0.89556 1 r8aa9sf 0.95076 1 r8c75sf 0.99995
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2] 0.085 1 1.00 1 164 r9febCsf 0.0000 8 r9cylsf 0 2 r7u3oAsf 0.1408 2 r7u3tAsf 0.5022 2 r8fnyAsf 0.2448 2 r8r3esf -0.4345 1 r7z21sf -0
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3] 0.085 1 1.00 1 142 r9febCsf 0.0000 6 r9cylsf 0 2 r8s5fCsf 0.6412 2 r8gm5Asf 0.3660 2 r8tbqsf -0.5815 2 r8sc8Asf 0.5575 2 r8tgdCsf 0.0931 2 r8qn5Csf 0.0563 2 r8r3esf 0.0054 2 r8otmCsf -0.2435 2 r8ar7Csf 0.2301 2 r9ev5Csf 0.6377 2 r9ev6Csf 0.0346 2 r8qc4Csf -0.2818 2 r8fnyAsf 0.1745 2 r7u3tAsf 0.6339 2 r7u3oAsf -0.6183 1 r7z21sf -0.44494 1 r8aa9sf -0.30994 1 r8c75sf 0.010196
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1] 0.085 1 1.00 1 164 r9febCsf 0.0000 8 r9cylsf 0 2 r7u3oAsf -0.3453 2 r7u3tAsf -0.2954 2 r8r3esf 0.4342 2 r8fnyAsf -0.1540 1 r8aa9sf -0
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2] 0.085 1 1.00 1 164 r9febCsf 1.0000 9 r9cylsf 1 2 r7u3oAsf 0.9113 2 r7u3tAsf 0.8631 2 r8fnyAsf 0.8963 2 r8r3esf 0.9004
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3] 0.085 1 1.00 1 164 r9febCsf 0.0000 8 r9cylsf 0 2 r7u3tAsf -0.4097 2 r7u3oAsf -0.2242 2 r8fnyAsf -0.4159 2 r8r3esf 0.0254 1 r8aa9sf -0
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1] 0.085 1 1.00 1 142 r9febCsf 0.0000 6 r9cylsf 0 2 r9ev5Csf -0.6377 2 r8gm5Asf -0.3660 2 r8sc8Asf -0.5575 2 r8tbqsf 0.5815 2 r8tgdCsf -0.0931 2 r8qc4Csf 0.2818 2 r8r3esf -0.0159 2 r8s5fCsf -0.6412 2 r8qn5Csf -0.0563 2 r8ar7Csf -0.2301 2 r8otmCsf 0.2435 2 r9ev6Csf -0.0346 2 r8fnyAsf -0.2583 2 r7u3tAsf -0.7528 2 r7u3oAsf 0.5319 1 r7z21sf 0.44494 1 r8c75sf -0.010196 1 r8aa9sf 0.30994
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2] 0.085 1 1.00 1 164 r9febCsf 0.0000 7 r9cylsf 0 2 r7u3oAsf 0.3868 2 r8fnyAsf 0.3698 2 r8c75sf -0 2 r7u3tAsf 0.0537 2 r8r3esf -0.0205
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3] 0.085 1 1.00 1 142 r9febCsf 1.0000 6 r9cylsf 1 2 r8sc8Asf 0.8302 2 r8gm5Asf 0.9306 2 r8tgdCsf 0.9957 2 r9ev6Csf 0.9994 2 r8qn5Csf 0.9984 2 r8r3esf 0.9997 2 r8s5fCsf 0.7674 2 r9ev5Csf 0.7702 2 r8ar7Csf 0.9732 2 r8otmCsf 0.9699 2 r8tbqsf 0.8136 2 r8qc4Csf 0.9595 2 r8fnyAsf 0.8925 2 r7u3oAsf 0.7532 2 r7u3tAsf 0.6560 1 r7z21sf 0.89556 1 r8aa9sf 0.95076 1 r8c75sf 0.99995
_reflns.pdbx_aniso_diffraction_limit_1 0.085 1 1.00 1 181 r9febCsf {1.219 - 10.206} /91 4 r8a3qCsf 1.65000
_reflns.pdbx_aniso_diffraction_limit_2 0.085 1 1.00 1 181 r9febCsf {1.219 - 11.034} /92 4 r8a3qCsf 1.97500
_reflns.pdbx_aniso_diffraction_limit_3 0.085 1 1.00 1 181 r9febCsf {1.228 - 10.888} /92 4 r8d8iCsf 2.41300
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1] 0.085 1 1.00 1 181 r9febCsf {0.55254 - 1} /24 139 r9febCsf 1.00000 2 r8r3esf 0.73297
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2] 0.085 1 1.00 1 165 r9febCsf 0.00000 2 r7u3oAsf 0.14041 2 r7u43Asf -0.50179 2 r7u45Asf 0.47103 2 r7u44Asf -0.48152 2 r8fnyAsf 0.39296 2 r7u3tAsf -0.47321 2 r8r3esf 0.67396 2 r7u42Asf 0.51966
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3] 0.085 1 1.00 1 181 r9febCsf {-0.68763 - 0.65353} /24 139 r9febCsf 0.00000 2 r7u3tAsf -0.32422
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1] 0.085 1 1.00 1 165 r9febCsf 0.00000 2 r7u3oAsf -0.32776 2 r7u3tAsf 0.55515 2 r7u42Asf -0.57515 2 r7u44Asf 0.39737 2 r7u45Asf -0.76134 2 r8fnyAsf -0.14664 2 r8r3esf -0.67790 2 r7u43Asf 0.28166
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2] 0.085 1 1.00 1 165 r9febCsf 1.00000 2 r7u3oAsf 0.91535 2 r7u3tAsf 0.51140 2 r7u42Asf 0.80848 2 r7u45Asf 0.62092 2 r8fnyAsf 0.88153 2 r8r3esf 0.73488 2 r7u43Asf 0.74021 2 r7u44Asf 0.83398
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3] 0.085 1 1.00 1 165 r9febCsf 0.00000 2 r7u3tAsf 0.65596 2 r7u42Asf -0.12477 2 r7u3oAsf -0.23394 2 r7u43Asf -0.61052 2 r7u44Asf 0.38295 2 r7u45Asf -0.18654 2 r8fnyAsf -0.44879 2 r8r3esf 0.01803
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1] 0.085 1 1.00 1 181 r9febCsf {-0.65353 - 0.61272} /24 139 r9febCsf 0.00000 2 r7u3tAsf -0.14457
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2] 0.085 1 1.00 1 165 r9febCsf 0.00000 2 r7u42Asf -0.27616 2 r7u3tAsf -0.71734 2 r7u43Asf 0.44760 2 r7u44Asf -0.26971 2 r7u45Asf 0.62659 2 r7u3oAsf 0.37749 2 r8fnyAsf 0.26177 2 r8r3esf -0.07590
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3] 0.085 1 1.00 1 181 r9febCsf {0.68155 - 1} /24 139 r9febCsf 1.00000 2 r7u43Asf 0.75996
_reflns.pdbx_diffrn_id 0.166 1 1.00 1 353 r9cylsf 1
_reflns.pdbx_netI_over_sigmaI 0.153 1 1.00 1 326 r9febCsf {1.56 - 29.54}
_reflns.pdbx_number_measured_all 0.153 1 1.00 1 326 r9febCsf {263 - 2.73986e+06}
_reflns.pdbx_observed_signal_threshold 0.085 1 1.00 1 181 r9febCsf 1.20
_reflns.pdbx_ordinal 0.166 1 1.00 1 353 r9cylsf 1
_reflns.pdbx_orthogonalization_convention 0.081 1 1.00 1 172 r9febCsf pdb
_reflns.pdbx_percent_possible_anomalous 0.153 1 1.00 1 326 r9febCsf {25.4 - 100} /195 11 r9ev3Fsf 100.0
_reflns.pdbx_percent_possible_ellipsoidal 0.085 1 1.00 1 181 r9febCsf {57.5 - 100} /99 22 r9ev6Fsf 100.0 6 r8sjtAsf 85.5
_reflns.pdbx_percent_possible_ellipsoidal_anomalous 0.085 1 1.00 1 181 r9febCsf {52.9 - 100} /103 10 r9ev3Fsf 100.0 6 r8sjrBsf 99.7
_reflns.pdbx_percent_possible_spherical 0.085 1 1.00 1 181 r9febCsf {37.3 - 100} /124 20 r9ev5Fsf 100.0 6 r8tgdDsf 99.9
_reflns.pdbx_percent_possible_spherical_anomalous 0.085 1 1.00 1 181 r9febCsf {33 - 100} /132 8 r9ev3Fsf 100.0
_reflns.pdbx_redundancy 0.153 1 1.00 1 326 r9febCsf {1.33 - 84.53}
_reflns.pdbx_redundancy_anomalous 0.153 1 1.00 1 326 r9febCsf {1 - 46.65} /209 16 r8qn5Esf 1.00
_reflns.pdbx_signal_type 0.085 1 1.00 1 181 r9febCsf local <I/sigmaI>
_reflns.percent_possible_obs 0.153 1 1.00 1 326 r9febCsf {57.5 - 100} /131 32 r9febDsf 95.0 24 r9ev6Fsf 100.0 24 r9febEsf 94.9 12 r8sjtBsf 95.1
_reflns_scale.group_code 94.516 1 1.00 1 200937 r9duesf 1 1 r6wf4Bsf 3
_reflns_shell.Rmerge_I_obs 0.153 1 16.69 20 5425 r9febCsf {-3293.52 - 2286.49}
_reflns_shell.d_res_high 0.153 1 16.70 20 5427 r9febCsf {1.219 - 30.342}
_reflns_shell.d_res_low 0.153 1 16.70 20 5427 r9febCsf {1.24 - 282.108}
_reflns_shell.meanI_over_sigI_obs 0.153 1 16.69 20 5425 r9febCsf {-0.9 - 94.16}
_reflns_shell.number_measured_all 0.153 1 16.70 20 5426 r9febCsf {0 - 168378}
_reflns_shell.number_measured_obs 0.153 1 16.70 20 5426 r9febCsf {0 - 168378}
_reflns_shell.number_unique_all 0.153 1 16.70 20 5426 r9febCsf {0 - 13658}
_reflns_shell.number_unique_obs 0.153 1 16.70 20 5426 r9febCsf {0 - 13658}
_reflns_shell.pdbx_CC_half 0.153 1 16.69 20 5425 r9febCsf {-0.427 - 1} /947 378 r9b1qAsf 0.999 297 r9b1qAsf 0.998 241 r9febCsf 0.997
_reflns_shell.pdbx_CC_half_anomalous 0.153 1 16.69 20 5425 r9febCsf {-0.998 - 0.976}
_reflns_shell.pdbx_Rpim_I_all 0.153 1 16.69 20 5425 r9febCsf {-1021.66 - 997.188}
_reflns_shell.pdbx_Rrim_I_all 0.153 1 16.69 20 5425 r9febCsf {-3448.74 - 2499.81}
_reflns_shell.pdbx_absDiff_over_sigma_anomalous 0.153 1 16.69 20 5425 r9febCsf {0.161 - 2.341}
_reflns_shell.pdbx_ordinal 0.153 1 16.70 20 325 r9febCsf 1 324 r9febCsf 2 321 r9febCsf 3 318 r9febCsf 4 315 r9febCsf 5 308 r9febCsf 6 301 r9febCsf 7 291 r9febCsf 8 282 r9febCsf 9 272 r9febCsf 10 256 r9febCsf 11 251 r9febCsf 12 246 r9febCsf 13 241 r9febCsf 14 237 r9febCsf 15 234 r9febCsf 16 232 r9febCsf 17 228 r9febCsf 18 223 r9febCsf 19 222 r9febCsf 20
_reflns_shell.pdbx_percent_possible_anomalous 0.153 1 16.70 20 5426 r9febCsf {0 - 100} /636 1157 r9febCsf 100.0 89 r9febCsf 99.9
_reflns_shell.pdbx_percent_possible_ellipsoidal 0.085 2 16.69 20 3004 r9febCsf {0 - 100} /386 1251 r9febCsf 100.0 137 r9febFsf 99.9
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous 0.085 2 16.69 20 3004 r9febCsf {0 - 100} /434 1037 r9febCsf 100.0 84 r9febCsf 99.9
_reflns_shell.pdbx_percent_possible_spherical 0.085 2 16.69 20 3004 r9febCsf {0 - 100} /455 1204 r9febCsf 100.0 151 r9febFsf 99.9 102 r9febCsf 99.8
_reflns_shell.pdbx_percent_possible_spherical_anomalous 0.085 2 16.69 20 3004 r9febCsf {0 - 100} /479 970 r9febCsf 100.0 91 r9febCsf 99.9
_reflns_shell.pdbx_redundancy 0.153 1 16.70 20 5426 r9febCsf {0 - 99.11}
_reflns_shell.pdbx_redundancy_anomalous 0.153 1 16.69 20 5425 r9febCsf {1 - 54.36} /719 299 r8qn5Esf 1.00 44 r9ev6Dsf 1.58
_reflns_shell.percent_possible_all 0.153 1 16.70 20 5426 r9febCsf {0 - 100} /426 1439 r9febCsf 100.0 166 r9febFsf 99.9
_software.classification 0.529 1 2.79 4 1975 r9febCsf data processing 724 r9febCsf data scaling 435 r9jhvsf data extraction
_software.date 0.153 2 3.62 4 213 r9febCsf {line} 640 r9febCsf {word} 326 r9febCsf {2.01812e+07 - 2.02307e+07} /34 174 r9b1qAsf 20210423 120 r9febCsf 2021-03-23 118 r9b1qAsf 2021-10-20 112 r8qc4Csf 2022-02-20 108 r8vdjCsf 2022-06-08 93 r9b1qAsf 2.3.79 (10-10-2021) 75 r8vdjCsf 2.3.87 (18-05-2022) 62 r8vdjCsf 20210728 38 r9febCsf 20220610
_software.description 0.364 1 3.55 4 689 r9febCsf Data scaling 689 r9febCsf Data integration and processing 689 r9febCsf Automated data processing system 363 r5qtcBsf Analysis of data anisotropy (including an anisotropic cut-off of merged intensity data), Bayesian estimation of structure amplitudes and anisotropic correction 213 r9febCsf Analysis of data anisotropy (including an anisotropic cut-off of merged intensity data), Bayesian estimation of structure factor amplitudes and anisotropic correction 85 r8s1msf run from mxdepo.html 21 r8otlBsf Obtain structure factor amplitudes from intensities
_software.location 0.153 3 3.72 4 539 r9febCsf https://www.globalphasing.com/ 347 r9febCsf https://www.ccp4.ac.uk/ 326 r9febCsf https://xds.mpimf-heidelberg.mpg.de/
_software.name 0.529 1 2.79 4 689 r9febCsf AIMLESS 689 r9febCsf XDS 689 r9febCsf autoPROC 611 r9febCsf STARANISO 435 r9jhvsf gemmi 21 r8otlBsf TRUNCATE
_software.pdbx_ordinal 0.529 1 2.79 4 1124 r9jhvsf 1 724 r9febCsf 2 689 r9febCsf 3 597 r9febCsf 4
_software.type 0.324 3 3.87 4 1378 r9febCsf package 1286 r9febCsf program
_software.version 0.358 1 2.19 4 640 r9febCsf {line} 1030 r9jhvsf {word} /63 174 r9b1qAsf 0.7.7 144 r9ev5Csf Jan 10, 2022 144 r9febCsf Feb 5, 2021 118 r9g13sf 0.6.2 97 r8ckosf 0.5.2 96 r8sjmAsf 1.1.7 20211020 93 r9b1qAsf 2.3.79 82 r8qc4Csf 1.0.5 20220608
_space_group.IT_number 0.018 1 1.00 1 21 r8sjwsf 146 6 r8f40sf 95 5 r7u45sf 1 2 r8f42sf 78 1 r8epbsf 145 1 r8bqusf 154 1 r8cs8sf 173 1 r8g4gsf 155 1 r8gh5sf 20
_space_group.crystal_system 0.018 1 1.00 1 24 r8sjwsf trigonal 8 r8f42sf tetragonal 5 r7u45sf triclinic 1 r8cs8sf hexagonal 1 r8gh5sf orthorhombic
_space_group.id 0.014 1 1.00 1 28 r8sjwsf {word} 2 r8bqusf {1 - 1} /29 2 r8bqusf 1 1 r8sjusf 8sju
_space_group.name_H-M_alt 0.018 1 1.00 1 21 r8sjwsf H 3 6 r8f40sf P 43 2 2 5 r7u45sf P 1 2 r8f42sf P 43 1 r8cs8sf P 63 1 r8epbsf P 32 1 r8bqusf P 32 2 1 1 r8g4gsf H 3 2 1 r8gh5sf C 2 2 21
_space_group.name_Hall 0.018 1 1.00 1 1 r8bqusf {text} 38 r8sjwsf {line}
_space_group_symop.id 0.021 1 7.52 18 44 r8sjwsf 1 39 r8sjwsf 3 39 r8sjwsf 2 38 r8sjwsf 4 35 r8sjwsf 5 35 r8sjwsf 6 33 r8sjwsf 7 33 r8sjwsf 8 26 r8sjwsf 9 1 r8g4gsf 15 1 r8g4gsf 12 1 r8g4gsf 11 1 r8g4gsf 18 1 r8g4gsf 10 1 r8g4gsf 13 1 r8g4gsf 14 1 r8g4gsf 17 1 r8g4gsf 16
_space_group_symop.operation_xyz 0.021 1 7.52 18 331 r8sjwsf {word} /39 44 r8sjwsf x,y,z 27 r8sjwsf -y,x-y,z 27 r8sjwsf -x+y,-x,z 26 r8sjwsf -x+y+1/3,-x+2/3,z+2/3 26 r8sjwsf x+2/3,y+1/3,z+1/3 26 r8sjwsf -y+2/3,x-y+1/3,z+1/3 26 r8sjwsf x+1/3,y+2/3,z+2/3 26 r8sjwsf -x+y+2/3,-x+1/3,z+1/3 26 r8sjwsf -y+1/3,x-y+2/3,z+2/3 10 r8gh5sf -x,-y,z+1/2
_symmetry.Int_Tables_number 76.471 1 1.00 1 162575 r9duesf {-155 - 4005} /88 35663 r9duesf 19 26227 r9dt6sf 4 19841 r9drasf 5 7618 r9dsysf 1
_symmetry.entry_id 92.654 1 1.00 1 196448 r9duesf {word} 530 r8e90sf {1 - 7e+99}
_symmetry.space_group_name_H-M 96.421 1 1.00 1 204965 r9duesf {line} 21 r6gn2sf {word} 1 r2pr9Asf {172 - 172} /147 45452 r9duesf P 21 21 21 32376 r9dt6sf P 1 21 1 23512 r9drasf C 1 2 1 9567 r9dsysf P 1
_symmetry.space_group_name_Hall 0.024 1 1.00 1 1 r8bqusf {text} 49 r8sjwsf {line}
_symmetry_equiv.id 36.705 1 5.81 96 1 r3o59sf {word} 453304 r9j9asf {1 - 96} /97 78034 r9j9asf 1 74777 r9j9asf 2 61219 r9j9asf 3 60026 r9j9asf 4 29109 r9j9asf 5 29109 r9j9asf 6 21332 r9gcvsf 8
_symmetry_equiv.pos_as_xyz 36.705 1 5.81 96 400247 r9j9asf {line} 53056 r7f8tsf {word} 2 r7al4sf {1 - 1}