| 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 | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-03-20 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976 |
| Software | |
Data reduction #1 _software.classification | autoPROC (1.17) |
Data reduction #2 _software.classification | XDS (BUILT 20230630) |
Data scaling #1 _software.classification | Aimless (0.7.13) |
Data scaling #2 _software.classification | pointless (1.12.15) |
Data scaling #3 _software.classification | STARANISO (2.3.74) |
Phasing _software.classification | PHASER (2.8.3) |
Model building #1 _software.classification | Coot (0.9.8.8) |
Model building #2 _software.classification | BUCCANEER (3.5.2) |
Refinement #1 _software.classification | REFMAC (5.8.0425) |
Refinement #2 _software.classification | BUSTER (2.10.4) |
| 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} | 59.013 55.665 84.895 90.000 95.148 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97600 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 84.550 | 84.550 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 9.000 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.049 | 1.101 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.093 | 0.058 | 1.303 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.049 | 0.032 | 0.688 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 59866 | 440 | 3151 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.10 | - | - |
Completeness [%] _reflns.percent_possible_obs | 98.9 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.6 | 6.0 | 6.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.994 | 0.736 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9F83 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-05-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.5 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2291 / 0.2802 |
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 |