4YOI
Structure of HKU4 3CLpro bound to non-covalent inhibitor 1A
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-D |
Synchrotron site | APS |
Beamline | 21-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-06-12 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.987 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 57.811, 87.992, 113.956 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.862 - 1.820 |
R-factor | 0.1749 |
Rwork | 0.173 |
R-free | 0.20940 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.098 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 1.820 |
Number of reflections | 53467 |
<I/σ(I)> | 31.86 |
Completeness [%] | 99.2 |
Redundancy | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293.15 | 15% PEG-3350, 2% tacsimate, 5% isopropanol, 0.1 M imidazole pH 6 |