| 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 | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Australian Synchrotron |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MX2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2023-02-26 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.95365 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.8) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.20.1_4487) |
| 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} | 104.372 178.309 105.386 90.00 119.24 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.95365 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.980 | 45.980 | 3.560 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.430 | 12.840 | 3.430 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.378 | 0.053 | 2.095 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.408 | 0.058 | 2.267 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.153 | 0.024 | 0.856 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 312650 | 5523 | 25174 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 44108 | 870 | 3813 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 4.60 | 24.70 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 97.7 | 81.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 6.3 | 6.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.983 | 0.990 | 0.515 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 9JCB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-08-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.4 - 3.460 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1978 / 0.2656 |
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 |