| 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 | 2019-07-20 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97622 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | BUSTER (2.10.3 (29-NOV-2019); Gerard Bricogne; buster-develop@GlobalPhasing.com) |
| 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} | 81.848 27.386 55.836 90.00 100.14 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97622 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 35.620 | 35.620 | 1.341 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.259 | 3.833 | 1.259 |
| Rmerge | - | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.035 | 0.029 | 0.349 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.012 | 0.179 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 153836 | 7681 | 4146 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 25066 | 1251 | 1254 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 25.00 | 59.50 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 82.5 | 99.0 | 34.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 6.1 | 3.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.967 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5RK2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 55.0 - 1.235 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1921 / 0.2120 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 3MB3 |