| 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, DESY BEAMLINE P11 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P11 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-06-05 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.03322 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | REFMAC (5.8.0425) |
Refinement #2 _software.classification | REFMAC (5.8.0425) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 70.753 75.405 75.923 90.000 97.249 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03322 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.390 | 48.390 | 2.600 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 9.010 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.148 | 0.049 | 2.112 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.174 | 0.058 | 2.474 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.091 | 0.030 | 1.278 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 27366 | 628 | 3124 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.90 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.2 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 6.8 | 7.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.997 | 0.695 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9EO0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-03-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.4 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2530 / 0.3025 |
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 |