| 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 | MAX IV BEAMLINE BioMAX |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX IV |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BioMAX |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-10-02 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.7.7; 23/04/21; Phil Evans) |
Phasing _software.classification | PHASER (2.8.3; Fri Aug 13 14:37:55 2021 (svn exported) (git usage:, 219b540... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 77.072 87.094 99.271 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.636 | 49.636 | 1.488 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.354 | 4.174 | 1.354 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.124 | 0.070 | 1.730 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 0.073 | 1.814 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.035 | 0.020 | 0.537 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 105873 | 5293 | 5293 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.24 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.0 | 99.9 | 73.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.3 | 12.8 | 11.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.996 | 0.489 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8AVA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.6 - 1.354 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1456 / 0.1689 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4L2L |