| 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 | RRCAT INDUS-2 BEAMLINE PX-BL21 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | RRCAT INDUS-2 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PX-BL21 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2023-12-22 |
Detector _diffrn_detector.type | MAR CCD 300 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978930 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | STARANISO |
Data scaling #2 _software.classification | Aimless |
Phasing _software.classification | PHASER |
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} | 83.323 96.573 96.806 90.00 106.88 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97893 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.280 | 2.570 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.430 | 2.430 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.106 | 1.040 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.124 | 1.220 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.064 | 0.628 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35793 | 359 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.60 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.9 | 53.6 |
Multiplicity _reflns.pdbx_redundancy | 3.8 | - |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.536 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8YRS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2024-03-21 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.6 - 2.430 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2375 / 0.2571 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2WWY |