| 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 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-12-05 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979499 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (Phil Evans) |
Phasing _software.classification | AMoRE (Jorge Navaza; ccp4@ccp4.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0135; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 91.621 91.604 71.623 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97950 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.044 | 48.044 | 1.983 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.739 | 5.932 | 1.739 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.051 | 0.025 | 0.896 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.055 | 0.027 | 0.984 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.010 | 0.401 |
Total number of observations _reflns_shell.number_measured_all | - | 5461 | 5092 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 17430 | 871 | 872 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 16.30 | 51.70 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.2 | 99.5 | 67.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.3 | 5.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.709 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AB0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-09-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 1.740 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2001 / 0.2465 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | pdbid 3BRB |