| 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 | 2022-04-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9179 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7; 23/04/21; Phil Evans) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0267; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 80.444 49.502 114.424 90.0 95.4 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91790 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 80.090 | 80.090 | 1.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.860 | 9.300 | 1.860 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.106 | 0.077 | 1.651 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.125 | 0.090 | 1.985 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.066 | 0.047 | 1.092 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 263258 | 2060 | 14341 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 75903 | 678 | 4455 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.40 | 81.40 | 0.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.8 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.0 | 3.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.982 | 0.926 | 0.316 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7FSP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-01-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 80.1 - 1.860 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1964 / 0.2393 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 8BLU |