| 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 | 2021-05-05 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.4 (3-FEB-2022)) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 67.588 67.588 167.162 90.0 90.0 120.0 |
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 | 47.950 | 47.950 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 9.000 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.074 | 0.022 | 2.590 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.076 | 0.023 | 2.637 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.015 | 0.006 | 0.494 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 554891 | 5150 | 35432 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 21872 | 243 | 1262 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 24.30 | 122.80 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.5 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 25.4 | 21.2 | 28.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.988 | 0.938 | 0.725 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8C78 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2023-01-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.0 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1988 / 0.2321 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |