| 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-X |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-02-02 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 R 1M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54187 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (dev_2689: ???) |
| 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} | 37.815 83.998 42.815 90.00 95.52 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54187 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.620 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.181 | 0.397 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.428 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.092 | 0.158 |
Total number of observations _reflns_shell.number_measured_obs | - | 8233 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 17691 | 1170 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.50 | 5.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 92.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.6 | 7.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.962 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5OTV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.6 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2077 / 0.2460 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4ZGM |