8E65
Crystal structure of SARS-CoV-2 3CL protease in complex with a p-chlorodimethyl oxybenzene inhibitor
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] | 291 |
Detector technology | PIXEL |
Collection date | 2020-12-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 114.075, 53.350, 45.944 |
Unit cell angles | 90.00, 102.34, 90.00 |
Refinement procedure
Resolution | 34.450 - 1.800 |
R-factor | 0.183 |
Rwork | 0.181 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6xmk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER |
Refinement software | PHENIX (DEV_4113) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.450 | 34.450 | 1.840 |
High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
Rmerge | 0.130 | 0.118 | 1.122 |
Total number of observations | 242350 | 2170 | 13172 |
Number of reflections | 25137 | 213 | 1471 |
<I/σ(I)> | 10.1 | 25.4 | 2.1 |
Completeness [%] | 100.0 | 98.4 | 99.9 |
Redundancy | 9.6 | 10.2 | 9 |
CC(1/2) | 0.996 | 0.990 | 0.788 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 15% (w/v) PEG 20000, 100 mM Hepes |