| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2020-10-24 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9792 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | RESOLVE |
Refinement _software.classification | REFMAC (5.8.0258) |
| 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} | 55.33 96.62 98.83 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97920 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 69.090 | 69.090 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 7.380 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.064 | 0.053 | 0.937 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.067 | 0.056 | 0.991 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.019 | 0.017 | 0.310 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 800904 | 7799 | 45192 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 64082 | 806 | 4673 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 26.10 | 53.70 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 97.5 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.5 | 9.7 | 9.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.821 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7XRB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-05-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 69.1 - 1.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1488 / 0.1938 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |