| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-02-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97846 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 113.221 113.221 386.165 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97846 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.100 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.050 | 8.270 | 3.050 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.135 | 0.073 | 1.160 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.138 | 0.074 | 1.191 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.027 | 0.014 | 0.246 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 58132 | 3396 | 2716 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 100.0 | 96.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.3 | 13.8 | 8.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.876 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7W76 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-12-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.2 - 3.050 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2372 / 0.2860 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1ayz |