| 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 | 2020-09-22 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.81533 |
| 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} | 68.044 94.026 117.054 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.81533 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 58.827 | 58.827 | 1.172 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.079 | 3.240 | 1.079 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.093 | 0.031 | 1.383 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.096 | 0.032 | 1.436 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.009 | 0.385 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 1654788 | 83278 | 83089 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 121124 | 6054 | 6056 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.40 | 63.90 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 94.0 | 96.9 | 68.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.7 | 13.8 | 13.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.743 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BHX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-01-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 15.7 - 1.080 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1580 / 0.1720 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | internal model |