| 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 | 2018-06-29 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91587 |
| Software | |
Data reduction _software.classification | DIALS (1.10.4) |
Data scaling _software.classification | xia2 (0.5.582) |
Phasing _software.classification | HKL2Map (0.4c-beta) |
Model building _software.classification | PHENIX (1.13-2998) |
Refinement _software.classification | PHENIX (dev-3928) |
| 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} | 164.490 35.168 115.438 90.000 104.437 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91587 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 79.650 | 2.299 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.220 | 2.220 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.260 | 4.372 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.263 | 4.657 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 1.571 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 61855 | 6109 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.62 | 0.45 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 95.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 40.7 | 8.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.290 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7A0H |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-08-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 74.2 - 2.220 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2069 / 0.2568 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |