8DIG
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 | P 21 21 21 |
Unit cell lengths | 67.779, 102.704, 102.704 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.623 - 2.450 |
R-factor | 0.2171 |
Rwork | 0.214 |
R-free | 0.27050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 7ng3 |
RMSD bond length | 0.008 |
RMSD bond angle | 0.939 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | MOLREP |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 72.623 | 72.620 | 2.550 |
High resolution limit [Å] | 2.450 | 8.830 | 2.450 |
Rmerge | 0.324 | 0.051 | 2.522 |
Rmeas | 0.337 | 0.053 | 2.631 |
Rpim | 0.093 | 0.016 | 0.739 |
Total number of observations | 7459 | 30116 | |
Number of reflections | 26487 | 668 | 2510 |
<I/σ(I)> | 10.3 | 38.5 | 1.3 |
Completeness [%] | 97.9 | 99.8 | 83.7 |
Redundancy | 12.9 | 11.2 | 12 |
CC(1/2) | 0.996 | 0.999 | 0.518 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M MES pH 6.5, 20% PEG 6000 |