7TQ2
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 1c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-02-14 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 45.593, 54.614, 114.321 |
Unit cell angles | 90.00, 101.04, 90.00 |
Refinement procedure
Resolution | 38.790 - 2.300 |
R-factor | 0.185 |
Rwork | 0.181 |
R-free | 0.26290 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.20_4474) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.110 | 49.110 | 2.380 |
High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
Rmerge | 0.112 | 0.054 | 0.609 |
Total number of observations | 86865 | 1513 | 8800 |
Number of reflections | 24770 | 454 | 2421 |
<I/σ(I)> | 7.3 | 15.1 | 2.2 |
Completeness [%] | 99.9 | 99.1 | 99.8 |
Redundancy | 3.5 | 3.3 | 3.6 |
CC(1/2) | 0.994 | 0.995 | 0.771 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 8% (w/v) PEG 8000, 100 mM sodium citrate |