| 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 | ELETTRA BEAMLINE 11.2C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ELETTRA |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 11.2C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-10-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9718 |
| Software | |
Data reduction _software.classification | Aimless (0.7.4) |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.11.1) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 94.603 94.603 32.744 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 81.930 | 81.930 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 8.950 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 | 0.027 | 1.469 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.097 | 0.028 | 1.518 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.007 | 0.380 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 218667 | 2331 | 13779 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11620 | 153 | 875 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 22.80 | 81.10 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 18.8 | 15.2 | 15.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.795 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BC2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.3 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1669 / 0.1855 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5mgj |