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 |
