| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-09-16 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9537 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.7.4; 13/12/18; Phil Evans) |
Phasing _software.classification | PHASER (2.8.3; Thu May 2 17:27:34 2019 (svn 8432) (git 7454, 42cd19d... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0258; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.749 70.749 249.520 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95370 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.050 | 49.050 | 1.720 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.690 | 9.080 | 1.690 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.039 | 1.511 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.076 | 0.040 | 1.541 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.015 | 0.008 | 0.298 |
Total number of observations _reflns_shell.number_measured_all | - | 12219 | 91422 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 72750 | 595 | 3530 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 26.40 | 76.40 | 2.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.5 | 97.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 26.6 | 20.5 | 25.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.861 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7KZA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.0 - 1.690 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1660 / 0.1920 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6w41 |