| 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 | ESRF BEAMLINE ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2025-07-19 |
Detector _diffrn_detector.type | DECTRIS EIGER2 X CdTe 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8856 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.1.7) |
Data processing #2 _software.classification | TRUNCATE (9.0.010) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.8.2) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0430 (refmacat 0.4.105)) |
| 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} | 53.093 53.473 55.786 90.000 112.443 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88560 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.155 | 36.155 | 1.803 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.773 | 4.809 | 1.773 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.099 | 0.083 | 1.162 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.107 | 0.089 | 1.263 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.033 | 0.491 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 97645 | 4985 | 4622 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 14102 | 739 | 713 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.46 | 21.23 | 1.43 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 | 99.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.8 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.994 | 0.688 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 99.7 | 99.8 | 99.3 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 3.5 | 3.6 | 3.3 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.408 | -0.593 | 0.081 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.700 | 0.512 | 0.758 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9XZP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2025-08-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.2 - 1.773 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1894 / 0.2450 |
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 |