| 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-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-06 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9202 |
| Software | |
Data reduction _software.classification | XDS (20210205) |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | MOLREP (11.7.03) |
Model building _software.classification | Coot (0.9.6) |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| 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} | 77.503 98.300 143.205 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92020 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.800 | 2.670 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.550 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.081 | 0.745 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.088 | 0.809 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.313 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 242193 | 27336 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 36058 | 4192 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.20 | 2.40 |
Completeness [%] _reflns.percent_possible_obs | 99.4 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.7 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.791 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8SJ0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-04-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.8 - 2.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1917 / 0.2372 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4LEZ |