| 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 | DIAMOND BEAMLINE I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-02-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96859 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.10.3) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 119.402 69.324 131.887 90.00 89.85 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96859 Å |
| Data quality metrics | Overall |
|---|---|
Low resolution limit [Å] _reflns.d_resolution_low | 132.000 |
High resolution limit [Å] _reflns.d_resolution_high | 4.200 |
| Rmerge | - |
| Rmeas | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.590 |
| Total number of observations | - |
Total number unique _reflns.number_obs | 8076 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 2.50 |
Completeness [%] _reflns.percent_possible_obs | 99.7 |
Multiplicity _reflns.pdbx_redundancy | 6.2 |
CC(1/2) _reflns.pdbx_CC_half | 0.500 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7PDJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-08-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 65.9 - 4.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2234 / 0.2729 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3CL3 |