8UTE
Structure of SARS-Cov2 3CLPro in complex with Compound 27
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08B1-1 |
| Synchrotron site | CLSI |
| Beamline | 08B1-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-01-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.18053 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 94.820, 80.210, 54.110 |
| Unit cell angles | 90.00, 116.37, 90.00 |
Refinement procedure
| Resolution | 44.550 - 1.450 |
| R-factor | 0.2038 |
| Rwork | 0.203 |
| R-free | 0.22470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.8 (24-FEB-2021)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 44.550 | 1.470 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.026 | 0.665 |
| Rmeas | 0.030 | 0.765 |
| Rpim | 0.015 | 0.372 |
| Total number of observations | 257569 | 12440 |
| Number of reflections | 63750 | 3099 |
| <I/σ(I)> | 20.8 | 2.2 |
| Completeness [%] | 99.4 | |
| Redundancy | 4 | 4 |
| CC(1/2) | 1.000 | 0.852 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M sodium cacodylate pH 6, 40% v/v MPD, 5% w/v PEG 3350 in a 1:1 ratio of protein to precipitant solution |
