| 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 | 2020-10-24 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.17.1_3660: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 37.614 37.614 77.994 90.0 90.0 90.0 |
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 | 2.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.700 | 5.800 | 2.700 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.033 | 0.037 | 0.123 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.039 | 0.129 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.013 | 0.039 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 1753 | 211 | 162 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 25.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 96.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.5 | 7.8 | 10.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.999 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8W76 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-08-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.1 - 2.710 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2214 / 0.2680 |
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 |