| 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 | PHOTON FACTORY BEAMLINE BL-1A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-1A |
Temperature [K] _diffrn.ambient_temp | 95 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-05-31 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.048 |
| Software | |
Data processing _software.classification | autoPROC |
Data reduction _software.classification | XDS (Jan 31, 2020) |
Data scaling #1 _software.classification | Aimless (0.7.7) |
Data scaling #2 _software.classification | STARANISO (2.3.82) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.11.8) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 126.112 76.582 48.269 90.00 105.39 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.04800 Å |
Diffraction limits _reflns.pdbx_aniso_diffraction_limit_{1,2,3} | Principal axes of ellipsoid fitted to diffraction cut-off surface _reflns.pdbx_aniso_diffraction_limit_axis_{1,2,3}_ortho[1..3] | ||
|---|---|---|---|
| 1.858 Å | 0.7699 | 0.0000 | 0.6382 |
| 1.595 Å | 0.0000 | 0.0000 | 0.0000 |
| 1.552 Å | 0.0000 | 0.0000 | 0.0000 |
| Criteria used in determination of diffraction limits: | ||
|---|---|---|
| local <I/sigmaI> | ≥ | 1.20 |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 64.800 | 64.800 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.570 | 4.674 | 1.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.121 | 0.043 | 1.182 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.131 | 0.047 | 1.290 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.051 | 0.018 | 0.510 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 318096 | 16077 | 14514 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 48201 | 2409 | 2411 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.17 | 32.12 | 1.42 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 78.1 | 99.8 | 19.9 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 92.8 | 99.8 | 51.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.7 | 6.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.595 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 77.2 | 98.8 | 18.2 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 91.9 | 98.8 | 47.1 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.4 | 3.5 | 3.2 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.031 | -0.079 | -0.010 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.776 | 0.798 | 0.745 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9M24 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-02-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.0 - 1.570 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1802 / 0.2008 |
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 |