| 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 | 2015-12-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.28274 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.5.17; 21/10/15; Phil Evans) |
Phasing _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement _software.classification | REFMAC (5.8.0073; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 53.12 77.02 124.60 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.28274 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 77.020 | 77.020 | 2.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.180 | 9.750 | 2.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.116 | 0.061 | 0.616 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.119 | 0.063 | 0.675 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.016 | 0.267 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 448076 | 5661 | 10809 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 27140 | 375 | 1800 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 20.80 | 53.50 | 2.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 99.9 | 91.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 16.5 | 15.1 | 6.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.817 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6SAR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 77.0 - 2.180 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1763 / 0.2007 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |