7WOF
SARS-CoV-2 3CLpro
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-05-15 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97915 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.461, 79.529, 51.650 |
| Unit cell angles | 90.00, 113.97, 90.00 |
Refinement procedure
| Resolution | 19.880 - 1.720 |
| R-factor | 0.1986 |
| Rwork | 0.198 |
| R-free | 0.20360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6lu7 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.968 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.20-4459) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.630 |
| High resolution limit [Å] | 1.630 | 1.630 |
| Number of reflections | 46820 | 2326 |
| <I/σ(I)> | 44.7 | |
| Completeness [%] | 96.5 | |
| Redundancy | 6.5 | |
| CC(1/2) | 0.998 | 0.964 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 290 | 100 mM MES (pH 6.0), 3% DMSO, 1 mM DTT, 6% polyethylene glycol (PEG) 6000 |
