| 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 | ESRF BEAMLINE ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-01-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.87313 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20220608) |
Data processing #2 _software.classification | TRUNCATE (7.1.011) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHENIX (1.19.2-4158) |
Refinement #1 _software.classification | BUSTER (2.10.4 (8-JUN-2022)) |
Refinement #2 _software.classification | BUSTER (2.10.4 (8-JUN-2022)) |
| 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} | 70.369 111.504 101.793 90.00 99.78 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87313 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 100.314 | 100.314 | 2.661 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.616 | 7.100 | 2.616 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.195 | 0.081 | 0.754 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.222 | 0.093 | 0.853 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.105 | 0.045 | 0.391 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 200506 | 9368 | 10675 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 46537 | 2324 | 2342 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 5.62 | 11.29 | 1.99 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 96.1 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.3 | 4.0 | 4.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.983 | 0.991 | 0.726 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 95.8 | 94.0 | 98.0 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 2.2 | 2.1 | 2.3 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.127 | -0.371 | -0.030 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.745 | 0.584 | 0.731 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8AB3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-07-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 100.3 - 2.616 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1862 / 0.2318 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4ojn |