| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E+ |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-01-16 |
Detector _diffrn_detector.type | DECTRIS EIGER R 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54180 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless |
Phasing _software.classification | REFMAC |
Refinement #1 _software.classification | REFMAC (5.8.0267) |
Refinement #2 _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 38.81 68.02 50.69 90.00 105.85 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.362 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.665 | 1.670 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.145 | 0.417 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.197 | 0.578 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.133 | 0.399 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28274 | 1412 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 83.80 | - |
Completeness [%] _reflns.percent_possible_obs | 95.2 | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.970 | 0.757 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8CCX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-01-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.4 - 1.665 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1841 / 0.2327 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2C9V |