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 |