| 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 MASSIF-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-05-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.965459 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (1.12.15) |
Phasing _software.classification | MOLREP (11.7.03) |
Model building #1 _software.classification | Coot (0.9.8.92) |
Model building #2 _software.classification | MolProbity (4.5.2) |
Refinement #1 _software.classification | REFMAC (5.8.0419) |
Refinement #2 _software.classification | PDB-REDO |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 53.706 63.424 70.306 99.553 105.153 99.268 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96546 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.590 | 2.320 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.250 | 2.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.091 | - |
Rmeas _reflns.pdbx_Rrim_I_all | 0.114 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.068 | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 40044 | 3659 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.30 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.9 | 97.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.978 | 0.477 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9FXU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-07-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.6 - 2.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1772 / 0.2102 |
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 |