| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-05-28 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97934 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20210224) |
Data processing #2 _software.classification | TRUNCATE (7.1.018) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER (1.20.1_4487) |
Model building _software.classification | Coot (0.9.6) |
Refinement #1 _software.classification | PHENIX (1.20.1_4487) |
Refinement #2 _software.classification | ISOLDE (1.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 77.527 58.901 88.394 90.00 109.67 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97934 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 73.001 | 73.001 | 2.597 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.553 | 6.927 | 2.553 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.112 | 0.048 | 0.796 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.123 | 0.052 | 0.875 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.021 | 0.357 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 150222 | 7797 | 7209 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 24680 | 1300 | 1228 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.33 | 24.14 | 2.31 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 6.0 | 5.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.997 | 0.838 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 99.3 | 99.3 | 98.4 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.1 | 3.3 | 3.0 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | 0.011 | 0.112 | -0.034 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.775 | 0.711 | 0.760 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8FO6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-12-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.5 - 2.553 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2169 / 0.2314 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7SHQ |