8HTV
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL18U1 |
| Synchrotron site | SSRF |
| Beamline | BL18U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-09 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.265, 53.660, 44.642 |
| Unit cell angles | 90.00, 101.20, 90.00 |
Refinement procedure
| Resolution | 31.650 - 2.040 |
| R-factor | 0.1863 |
| Rwork | 0.184 |
| R-free | 0.23630 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.643 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.090 |
| High resolution limit [Å] | 2.040 | 5.560 | 2.050 |
| Rmerge | 0.995 | 0.040 | 0.989 |
| Number of reflections | 16925 | 890 | 782 |
| <I/σ(I)> | 5.6 | ||
| Completeness [%] | 99.5 | 99.6 | 95.1 |
| Redundancy | 6.4 | 6.5 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH5.5-6.5, 10%-25% PEG6000, 3% DMSO |
