| 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 | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PAL/PLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5C (4A) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-03-09 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97926 |
| Software | |
Data collection _software.classification | MxDC |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling _software.classification | STARANISO |
Phasing _software.classification | MOLREP (11.9.02) |
Model building _software.classification | Coot (0.9.8.3) |
Refinement _software.classification | REFMAC (5.8.0352) |
| 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} | 52.555 55.387 60.592 90.00 103.16 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97926 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.590 | 1.300 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.160 | 1.160 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.098 | 0.807 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.106 | 0.951 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.041 | 0.493 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 41988 | 2103 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.60 | 1.60 |
Completeness [%] _reflns.percent_possible_obs | 72.5 | - |
Multiplicity _reflns.pdbx_redundancy | 6.5 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.626 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8H0T |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-09-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.6 - 1.170 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1349 / 0.1666 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4PON |