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 |