| 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 MICROMAX-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-07-31 |
Detector _diffrn_detector.type | RIGAKU SATURN 944 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data collection _software.classification | HKL-3000 (1.12_2829) |
Data reduction _software.classification | MOSFLM (1.12_2829) |
Data scaling _software.classification | SCALA (1.12_2829) |
Phasing _software.classification | PHASER (1.12_2829) |
Refinement _software.classification | PHENIX (1.12_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 28.432 37.320 108.020 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.160 | 2.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.990 | 1.990 |
| Rmerge | - | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 8260 | 715 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 22.00 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 87.0 |
Multiplicity _reflns.pdbx_redundancy | 2.0 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.988 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AY3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-11-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 22.6 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1750 / 0.2491 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2C71 |