| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-03-03 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 R 200K-A |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0258) |
| 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} | 45.006 65.233 53.713 90.00 95.26 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.990 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.960 | 5.320 | 1.960 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.130 | 0.108 | 0.485 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.161 | 0.137 | 0.599 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.094 | 0.083 | 0.346 |
Total number of observations _reflns.pdbx_number_measured_all | 48712 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17848 | 959 | 757 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.8 | 96.6 | 82.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.4 | 2.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.957 | 0.758 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7UJS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-03-31 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.9 - 2.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1972 / 0.2622 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6vzk |