8UPV
Structure of SARS-Cov2 3CLPro in complex with Compound 33
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-09-21 |
| Detector | DECTRIS EIGER2 XE 16M |
| Wavelength(s) | 0.97628 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 45.446, 63.525, 105.583 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.600 - 1.570 |
| R-factor | 0.1759 |
| Rwork | 0.175 |
| R-free | 0.19860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.924 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 105.580 | 1.600 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.068 | 1.254 |
| Rmeas | 0.071 | 1.302 |
| Rpim | 0.019 | 0.347 |
| Total number of observations | 571234 | 29040 |
| Number of reflections | 42914 | 2111 |
| <I/σ(I)> | 21 | 2.3 |
| Completeness [%] | 98.5 | |
| Redundancy | 13.3 | 13.8 |
| CC(1/2) | 1.000 | 0.797 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 277 | 0.1 M Tris pH 9-9.5, 14-18% PEG 8K, also in a 1:1 ratio of protein to precipitant solution and cryoprotected with 20% glycerol |
