| 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 | DIAMOND BEAMLINE I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-05-19 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97625 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | Aimless (0.5.28) |
Refinement _software.classification | REFMAC (5.8.0158) |
| 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} | 55.329 108.140 55.670 90.00 91.82 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97625 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 55.300 | 55.300 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 | 9.090 | 1.750 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.066 | 0.038 | 0.359 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.083 | 0.048 | 0.459 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.028 | 0.281 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 61250 | 468 | 3299 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.2 | 96.5 | 91.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.3 | 2.4 | 2.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.991 | 0.959 | 0.774 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5OXR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-09-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 55.3 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1732 / 0.1958 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | pdbid 1PW9 |