| 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 | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-07-12 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97872 |
| Software | |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 90.089 102.834 144.381 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97872 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 77.000 | 2.080 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.010 |
| Rmerge | - | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 76964 | 44755 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 30.40 | - |
Completeness [%] _reflns.percent_possible_obs | 99.1 | - |
Multiplicity _reflns.pdbx_redundancy | 8.4 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.911 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8FSS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-01-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 76.5 - 2.000 Å |
R _refine.ls_R_factor_obs | 0.2192 |
Rwork _refine.ls_R_factor_R_work | 0.2192 WARNING: no Rfree given? |
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 |