8WTS
SARS-CoV-2 3CLpro bound to covalent inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID09 |
| Synchrotron site | ESRF |
| Beamline | ID09 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-06-23 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.96546 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.460, 80.980, 51.340 |
| Unit cell angles | 90.00, 115.69, 90.00 |
Refinement procedure
| Resolution | 46.310 - 1.560 |
| R-factor | 0.18055 |
| Rwork | 0.179 |
| R-free | 0.20713 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.866 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.310 | 1.590 |
| High resolution limit [Å] | 1.560 | 1.560 |
| Number of reflections | 50168 | 327 |
| <I/σ(I)> | 12.9 | |
| Completeness [%] | 97.4 | |
| Redundancy | 6.8 | |
| CC(1/2) | 0.996 | 0.818 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1 M Sodium acetate pH 4.6, 8 % w/v PEG 4000 |
