| 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 I04-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-03-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92819 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.31; 12/12/16; Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0158; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 112.416 27.464 38.423 90.00 96.37 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92819 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 55.860 | 55.860 | 1.320 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.250 | 3.950 | 1.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.022 | 0.014 | 0.291 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.027 | 0.017 | 0.374 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.015 | 0.009 | 0.230 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 90554 | 3251 | 9457 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 30191 | 1055 | 4023 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 19.60 | 60.60 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.0 | 95.5 | 84.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 3.1 | 2.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.890 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5R4G |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-02-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 55.9 - 1.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1839 / 0.2080 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 3UV2 |