| 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 | 2021-07-02 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.25452 |
| Software | |
Data reduction _software.classification | XDS (20210323) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4 (3-FEB-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} | 41.586 49.017 53.763 90.00 110.04 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.25452 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.070 | 39.070 | 1.750 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.657 | 5.240 | 1.660 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.041 | 0.592 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.045 | 0.645 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.017 | 0.254 |
Total number of observations _reflns_shell.number_measured_all | - | 5090 | 21942 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 24275 | 807 | 3508 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 15.30 | 36.40 | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.4 | 99.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.3 | 6.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.928 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7Z2J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-02-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.1 - 1.657 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1862 / 0.2146 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7Z05 |