| 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 | BESSY BEAMLINE 14.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BESSY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-01-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9184 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP (11.7.03; 13.07.2020) |
Refinement _software.classification | PHENIX (1.14) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 188.96 61.25 85.01 90.00 101.06 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91840 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.118 | 49.118 | 2.580 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.436 | 7.240 | 2.440 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.082 | 0.017 | 4.165 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.089 | 0.019 | 4.494 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 8639 | 39200 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35480 | 1402 | 5611 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.30 | 75.73 | 0.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 96.0 | 97.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 6.2 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.362 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7PSC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-09-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.1 - 2.436 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2598 / 0.2867 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6I4Q |