8IFT
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 10
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 | 2021-07-26 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.571, 63.153, 105.683 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.580 - 1.800 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.20540 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.981 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| 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 | 1.830 |
| High resolution limit [Å] | 1.800 | 4.880 | 1.800 |
| Rmerge | 0.982 | 0.091 | 1.216 |
| Total number of observations | 376758 | ||
| Number of reflections | 29166 | 2746 | 2758 |
| <I/σ(I)> | 3.3 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.9 | 6.8 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 100 mM MES, pH 5.5-6.5, 10%-25% PEG6000, 3% DMSO |
