8UPS
Structure of SARS-Cov2 3CLPro in complex with Compound 5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-01 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0332 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.590, 64.090, 105.490 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.850 - 2.440 |
| R-factor | 0.2224 |
| Rwork | 0.220 |
| R-free | 0.26750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| Data reduction software | XDS |
| Data scaling software | pointless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.590 | 2.540 |
| High resolution limit [Å] | 2.440 | 2.440 |
| Rmerge | 0.306 | 1.121 |
| Rmeas | 0.323 | 1.177 |
| Rpim | 0.100 | 0.354 |
| Number of reflections | 11936 | 1311 |
| <I/σ(I)> | 9 | 2.3 |
| Completeness [%] | 99.1 | |
| Redundancy | 9.9 | |
| CC(1/2) | 0.975 | 0.823 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 290 | 0.1 M CHES pH 9.5, 10% w/v PEG3K, 20% glycerol for cryoprotection |
