| 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 | SOLEIL BEAMLINE PROXIMA 2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-09-09 |
Detector _diffrn_detector.type | DECTRIS EIGER X 9M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.071 |
| Software | |
Data processing #1 _software.classification | autoPROC (1.0.5 20220608) |
Data processing #2 _software.classification | autoPROC (Jan 10, 2022) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER |
Model building _software.classification | Coot (7.1.018) |
Refinement _software.classification | BUSTER (2.10.4) |
| 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} | 64.418 162.346 148.765 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07100 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 81.173 | 81.173 | 2.071 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.035 | 5.524 | 2.035 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.090 | 0.988 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.145 | 0.096 | 1.065 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.048 | 0.033 | 0.390 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 449914 | 23109 | 17167 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 50045 | 2697 | 2414 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.50 | 21.95 | 2.18 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 99.9 | 97.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.0 | 8.6 | 7.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.991 | 0.657 |
Anomalous completeness _reflns.pdbx_percent_possible_anomalous _reflns_shell.pdbx_percent_possible_anomalous | 99.2 | 100.0 | 95.6 |
Anomalous multiplicity _reflns.pdbx_redundancy_anomalous _reflns_shell.pdbx_redundancy_anomalous | 4.7 | 4.7 | 3.7 |
CC(ano) _reflns.pdbx_CC_half_anomalous _reflns_shell.pdbx_CC_half_anomalous | -0.024 | 0.004 | -0.004 |
|DANO|/σ(DANO) _reflns.pdbx_absDiff_over_sigma_anomalous _reflns_shell.pdbx_absDiff_over_sigma_anomalous | 0.796 | 0.994 | 0.753 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9HLE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-12-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 2.035 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2199 / 0.2465 |
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 |