| 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 BL17U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-11-08 |
Detector _diffrn_detector.type | DECTRIS EIGER2 S 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9791 |
| Software | |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 48.750 49.495 83.460 74.98 74.06 61.45 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97910 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.980 | 42.980 | 1.910 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 8.320 | 1.860 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.107 | 0.072 | 0.214 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.146 | 0.098 | 0.289 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.098 | 0.067 | 0.193 |
Total number of observations _reflns_shell.number_measured_all | - | 1251 | 6971 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 93993 | 595 | 3736 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.30 | 12.80 | 4.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.7 | 98.0 | 93.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.0 | 2.1 | 1.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.959 | 0.966 | 0.832 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7X3L |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-03-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.0 - 1.860 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1690 / 0.2114 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7WQM |