8IFR
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL02U1 |
| Synchrotron site | SSRF |
| Beamline | BL02U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-11-20 |
| Detector | DECTRIS EIGER2 S 9M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.582, 63.707, 105.502 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.790 - 1.660 |
| R-factor | 0.1829 |
| Rwork | 0.181 |
| R-free | 0.21570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.853 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 54.540 | 1.750 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.131 | 1.367 |
| Rmeas | 0.140 | 1.444 |
| Rpim | 0.046 | 0.460 |
| Total number of observations | 342897 | 51192 |
| Number of reflections | 36606 | 5186 |
| <I/σ(I)> | 13.2 | 2.5 |
| Completeness [%] | 99.1 | |
| Redundancy | 9.4 | 9.9 |
| CC(1/2) | 0.998 | 0.635 |
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 |
