7R7H
Peptidomimetic nitrile warheads as SARS-CoV-2 3CL protease inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL12-1 |
Synchrotron site | SSRL |
Beamline | BL12-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-04 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9794600009918214 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.460, 53.790, 115.460 |
Unit cell angles | 90.00, 101.09, 90.00 |
Refinement procedure
Resolution | 34.340 - 2.150 |
R-factor | 0.2061 |
Rwork | 0.203 |
R-free | 0.25920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6wtm |
RMSD bond length | 0.014 |
RMSD bond angle | 1.474 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 34.340 | 2.020 |
High resolution limit [Å] | 1.950 | 1.950 |
Number of reflections | 59840 | 38927 |
<I/σ(I)> | 9.23 | |
Completeness [%] | 96.6 | |
Redundancy | 3.34 | |
CC(1/2) | 0.998 | 0.998 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 295 | 0.2 M Ammonium chloride 0.1 M HEPES 7.0 20 % w/v PEG 6000 |