| 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 BL02U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL02U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2021-10-01 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.987 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.18.2_3874) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 47.846 89.385 129.367 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98700 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.260 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.110 | 6.780 | 3.150 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.096 | 0.065 | 0.418 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.109 | 0.072 | 0.497 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.051 | 0.030 | 0.261 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 10221 | 1151 | 946 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.3 | 99.1 | 91.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.0 | 5.2 | 3.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.992 | 0.707 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7XVI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-05-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.9 - 3.110 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2405 / 0.2764 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |