| 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 | 2019-07-13 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.7293 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | Sir2014 |
Refinement _software.classification | REFMAC (5.8.0253) |
| 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} | 35.722 13.113 21.717 90.00 123.34 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.72930 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 18.143 | 18.140 | 0.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.767 | 3.430 | 0.770 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.133 | 0.082 | 0.677 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.137 | 0.084 | 0.726 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.021 | 0.256 |
Total number of observations _reflns_shell.number_measured_all | - | 2014 | 1587 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9030 | 133 | 209 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.80 | 35.90 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 88.0 | 99.5 | 28.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 14.9 | 15.1 | 7.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.797 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6TOV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-12-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.1 - 0.767 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.0966 / 0.1143 |
Structure solution method _refine.pdbx_method_to_determine_struct | AB INITIO PHASING |