| 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 | NSLS-II BEAMLINE 17-ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-01-29 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.92000 |
| Software | |
Data processing _software.classification | autoPROC () |
Data reduction _software.classification | XDS (Jan 10, 2022; 2022-02-20) |
Data scaling #1 _software.classification | Aimless (0.7.8; 20210728) |
Data scaling #2 _software.classification | STARANISO (2.3.87; 2.3.87 (18-05-2022)) |
Phasing _software.classification | AMoRE |
Refinement _software.classification | BUSTER (2.11.8; 2022-11-21) |
| 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} | 40.095 50.928 90.182 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.92000 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] | ||
|---|---|---|---|
| 1.504 Å | 1.0000 | 0.0000 | 0.0000 |
| 1.530 Å | 0.0000 | 0.0000 | 0.0000 |
| 1.584 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 | 45.091 | 45.091 | 1.591 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.504 | 4.430 | 1.504 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.082 | 0.052 | 0.989 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.086 | 0.055 | 1.100 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.024 | 0.015 | 0.466 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 294191 | 15997 | 6895 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 25968 | 1298 | 1299 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.92 | 39.89 | 1.34 |
Completeness (spherical) [%] _reflns.pdbx_percent_possible_spherical _reflns_shell.pdbx_percent_possible_spherical | 86.4 | 99.8 | 28.5 |
Completeness (ellipsoidal) [%] _reflns.pdbx_percent_possible_ellipsoidal _reflns_shell.pdbx_percent_possible_ellipsoidal | 91.8 | 99.8 | 43.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.3 | 12.3 | 5.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.521 |
Anomalous completeness (spherical) _reflns.pdbx_percent_possible_spherical_anomalous _reflns_shell.pdbx_percent_possible_spherical_anomalous | 86.3 | 100.0 | 30.2 |
Anomalous completeness (ellipsoidal) _reflns.pdbx_percent_possible_ellipsoidal_anomalous _reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous | 91.9 | 100.0 | 45.9 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 6.0 | 7.3 | 2.7 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.100 | -0.075 | -0.076 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.733 | 0.753 | 0.647 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9NZN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-04-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 17.5 - 1.504 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2055 / 0.2242 |
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 |