| 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 I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-03-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.93230 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.3) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 64.358 68.399 333.213 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.93230 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 166.607 | 166.607 | 2.018 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.010 | 9.336 | 2.010 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.033 | 0.698 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.099 | 0.036 | 0.754 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.035 | 0.014 | 0.278 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 48568 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 15.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.1 | 96.5 | 99.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.1 | 6.5 | 7.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.904 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5OUE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.4 - 2.010 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1950 / 0.2200 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5CVH |