8DII
Virtual screening for novel SARS-CoV-2 main protease non-covalent and covalent inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.3.1 |
Synchrotron site | ALS |
Beamline | 8.3.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-11-10 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.115830 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 45.041, 53.835, 115.110 |
Unit cell angles | 90.00, 101.13, 90.00 |
Refinement procedure
Resolution | 48.597 - 2.590 |
R-factor | 0.2173 |
Rwork | 0.214 |
R-free | 0.27130 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ng3 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.730 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.600 | 48.600 | 2.710 |
High resolution limit [Å] | 2.590 | 8.970 | 2.590 |
Rmerge | 0.182 | 0.043 | 2.200 |
Rmeas | 0.197 | 0.047 | 2.396 |
Rpim | 0.076 | 0.019 | 0.938 |
Total number of observations | 56634 | 1316 | 6716 |
Number of reflections | 8552 | 216 | 1047 |
<I/σ(I)> | 8.6 | 30.9 | 0.9 |
Completeness [%] | 99.9 | 99 | 100 |
Redundancy | 6.6 | 6.1 | 6.4 |
CC(1/2) | 0.995 | 0.998 | 0.348 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |