8IFQ
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 2
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 | 2022-11-12 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.564, 63.918, 105.364 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.100 - 1.960 |
| R-factor | 0.1809 |
| Rwork | 0.179 |
| R-free | 0.21420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.977 |
| 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] | 54.650 | 2.070 |
| High resolution limit [Å] | 1.960 | 1.960 |
| Rmerge | 0.096 | 0.529 |
| Rmeas | 0.105 | 0.576 |
| Rpim | 0.041 | 0.227 |
| Total number of observations | 137534 | 20148 |
| Number of reflections | 21763 | 3210 |
| <I/σ(I)> | 14.5 | 3.5 |
| Completeness [%] | 95.4 | |
| Redundancy | 6.3 | 6.3 |
| CC(1/2) | 0.998 | 0.894 |
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 |
