| 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 | NSRRC BEAMLINE TPS 05A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | TPS 05A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2021-08-13 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.999840 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XDS |
Data scaling #2 _software.classification | Aimless |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0425) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 6 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 82.721 82.721 64.066 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99984 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.760 | 47.760 | 1.610 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.580 | 8.660 | 1.580 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.044 | 0.026 | 2.013 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.048 | 0.029 | 2.503 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.021 | 0.013 | 1.458 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 32755 | 226 | 1211 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 22.80 | 74.30 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.9 | 97.8 | 71.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.8 | 9.5 | 4.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.999 | 0.258 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8Z7K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-04-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.8 - 1.582 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2247 / 0.2430 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |