| 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 | 2014-09-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9795 |
| Software | |
Data collection _software.classification | autoPROC |
Data reduction #1 _software.classification | XDS (VERSION November 3) |
Data reduction #2 _software.classification | autoPROC |
Data scaling #1 _software.classification | Aimless (0.5.4) |
Data scaling #2 _software.classification | CCP4 (6.5.) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER |
| 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} | 64.608 68.231 333.472 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 166.740 | 1.894 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.888 | 1.888 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.840 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.049 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.019 | - |
Total number of observations _reflns.pdbx_number_measured_all | 394839 | - |
Total number unique _reflns.number_obs | 59855 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.70 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.952 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5MOE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 166.7 - 1.890 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1968 / 0.2084 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5CVH |