| 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 | 2017-10-07 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91587 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32; 29/03/17; Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0189; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 58.017 58.017 395.554 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91587 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 197.850 | 197.850 | 1.450 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.410 | 6.310 | 1.410 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 | 0.038 | 1.992 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.098 | 0.040 | 2.104 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.011 | 0.670 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1215068 | 16294 | 54207 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 78228 | 1138 | 5638 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.10 | 36.40 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 15.5 | 14.3 | 9.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.988 | 0.549 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5QPL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-04-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 65.9 - 1.410 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1966 / 0.2282 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 1YHK |