| 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 | ALS BEAMLINE 5.0.3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5.0.3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2021-06-25 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00 |
| Software | |
Data reduction _software.classification | HKL-3000 (v721.3) |
Data scaling _software.classification | HKL-3000 (v721.3) |
Phasing _software.classification | PHENIX (1.19.2_4158) |
Refinement _software.classification | PHENIX (1.19.2_4158: ???) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.704 51.140 153.088 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.350 | 5.060 | 2.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.150 | 0.065 | 0.659 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.160 | 0.069 | 0.720 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.056 | 0.025 | 0.281 |
Total number of observations _reflns.pdbx_number_measured_all | 114088 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14524 | 1616 | 1318 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 100.0 | 92.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.9 | 7.5 | 6.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.744 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7SUO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.5 - 2.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1968 / 0.2477 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5FW5 |