| 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 | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2024-05-30 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97628 |
| Software | |
Data processing _software.classification | autoPROC (1.1.7 20240123) |
Data reduction _software.classification | XDS (Jan 10, 2022) |
Data scaling #1 _software.classification | Aimless (0.7.15) |
Data scaling #2 _software.classification | STARANISO (2.4.9) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | BUSTER (2.11.8) |
| 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} | 40.110 106.510 175.751 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97628 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 34.520 | 34.519 | 2.008 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.783 | 4.305 | 1.783 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.116 | 0.058 | 1.784 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.121 | 0.061 | 1.862 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.017 | 0.530 |
Total number of observations _reflns_shell.number_measured_all | - | 35402 | 33144 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 27685 | 2769 | 2768 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.67 | 33.40 | 1.64 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.6 | 100.0 | 58.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.3 | 12.8 | 12.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.620 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9FQS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-06-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.5 - 1.783 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1967 / 0.2368 |
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 |