| 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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-22 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978566 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 (20230222)) |
Data processing #2 _software.classification | TRUNCATE (8.0.010) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | Aimless (0.7.9) |
Refinement _software.classification | BUSTER (2.10.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 55.020 117.090 141.967 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97857 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.330 | 90.330 | 1.974 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 5.266 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.096 | 0.035 | 2.711 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.104 | 0.038 | 2.988 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.015 | 1.236 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 460580 | 23110 | 19394 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 68746 | 3701 | 3394 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.29 | 33.00 | 0.56 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.2 | 5.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.370 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 99.9 | 99.9 | 99.5 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.5 | 3.5 | 3.0 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.082 | -0.177 | -0.009 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.719 | 0.728 | 0.633 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8REQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-12-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.6 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2126 / 0.2400 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |