| 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 P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 120 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-09-24 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.977020 |
| Software | |
Data collection _software.classification | MxCuBE |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | autoPROC |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | REFMAC (1.19.2-4158) |
Refinement #2 _software.classification | PDB-REDO (4.4.7) |
| 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} | 41.989 79.035 84.194 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97702 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 57.620 | 2.009 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.940 | 1.940 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.142 | 1.099 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.148 | 1.142 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.041 | 0.309 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 21437 | 2127 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.97 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.2 | 13.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.778 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9HT1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-12-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 57.6 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1778 / 0.2216 |
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 |