8CZW
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 15d
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS-II BEAMLINE 19-ID |
| Synchrotron site | NSLS-II |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-24 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.171, 98.526, 59.142 |
| Unit cell angles | 90.00, 108.03, 90.00 |
Refinement procedure
| Resolution | 28.770 - 1.700 |
| R-factor | 0.1801 |
| Rwork | 0.178 |
| R-free | 0.21650 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.310 | 46.310 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.056 | 0.028 | 0.739 |
| Total number of observations | 231847 | 1641 | 12673 |
| Number of reflections | 65228 | 448 | 3491 |
| <I/σ(I)> | 11.2 | 33.8 | 1.9 |
| Completeness [%] | 98.8 | 94.6 | 99.3 |
| Redundancy | 3.6 | 3.7 | 3.6 |
| CC(1/2) | 0.998 | 0.998 | 0.700 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 25% (w/v) PEG 1500, 100 MIB |
