8IFS
SARS-CoV-2 3CL protease (3CLpro) in complex with compound 7
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 1 21 1 |
| Unit cell lengths | 54.542, 82.106, 86.394 |
| Unit cell angles | 90.00, 96.91, 90.00 |
Refinement procedure
| Resolution | 27.000 - 2.460 |
| R-factor | 0.2677 |
| Rwork | 0.266 |
| R-free | 0.29550 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.662 |
| 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] | 59.310 | 2.590 |
| High resolution limit [Å] | 2.460 | 2.460 |
| Rmerge | 0.101 | 0.634 |
| Rmeas | 0.110 | 0.689 |
| Rpim | 0.043 | 0.266 |
| Total number of observations | 177163 | 26636 |
| Number of reflections | 27141 | 4054 |
| <I/σ(I)> | 9.4 | 2.5 |
| Completeness [%] | 97.8 | |
| Redundancy | 6.5 | 6.6 |
| CC(1/2) | 0.998 | 0.952 |
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 |
