| 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 | MAX IV BEAMLINE BioMAX |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX IV |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BioMAX |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-30 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.827 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
Refinement #1 _software.classification | REFMAC (5.8.0238; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
Refinement #2 _software.classification | PHENIX (1.16.3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 45.222 72.931 52.336 90.00 109.07 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82700 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.510 | 50.000 | 1.040 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.980 | 2.930 | 0.980 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.064 | 0.037 | 2.886 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.070 | 0.040 | 3.183 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 1173070 | 46940 | 122955 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 164172 | 7048 | 29894 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.47 | 46.42 | 0.56 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.3 | 1.0 | 0.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.8 | 6.7 | 4.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.179 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5RDX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-03-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.5 - 0.980 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1596 / 0.1604 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |