| 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 BL15A1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL15A1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-12-23 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.16-3549) |
| 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} | 89.842 50.432 40.212 90.00 95.96 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.360 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.310 | 2.820 | 1.310 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 | 0.033 | 0.645 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.039 | 0.755 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.021 | 0.388 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 42476 | 4302 | 4184 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 22.03 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 97.8 | 97.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.5 | 3.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.719 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7C8S |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.5 - 1.310 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1874 / 0.1965 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1WRM |