| 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 | 2019-04-26 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97625 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | STARANISO |
Phasing _software.classification | AMoRE |
Refinement _software.classification | BUSTER (2.11.7) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 68.176 93.853 117.069 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97625 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 73.226 | 73.226 | 1.198 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.160 | 3.253 | 1.160 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.032 | 0.026 | 0.115 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.035 | 0.029 | 0.150 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.012 | 0.095 |
Total number of observations _reflns_shell.number_measured_all | - | 36137 | 12564 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 118866 | 5942 | 5943 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 27.40 | 58.00 | 4.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.2 | 96.3 | 50.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.6 | 6.1 | 2.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.980 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BHV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-01-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 16.9 - 1.160 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1490 / 0.1570 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | internal model |