| 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 BL18U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL18U1 |
Temperature [K] _diffrn.ambient_temp | 97 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-12-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97852 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 103.759 79.421 67.981 90.000 130.938 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97852 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.191 | 1.839 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.775 | 1.775 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.128 | - |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.140 |
Rpim _reflns.pdbx_Rpim_I_all | 0.055 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39958 | 39958 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.38 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 99.1 |
Multiplicity _reflns.pdbx_redundancy | 10.0 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KW1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-09-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.2 - 1.775 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1765 / 0.2063 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1ko3 |