7T45
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 7c
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 | 2020-08-01 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.389, 98.716, 58.899 |
Unit cell angles | 90.00, 107.93, 90.00 |
Refinement procedure
Resolution | 36.020 - 1.650 |
R-factor | 0.1862 |
Rwork | 0.184 |
R-free | 0.22050 |
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 (dev_3951) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 49.360 | 49.360 | 1.680 |
High resolution limit [Å] | 1.650 | 9.040 | 1.650 |
Rmerge | 0.053 | 0.031 | 0.696 |
Total number of observations | 246835 | 1631 | 9486 |
Number of reflections | 72006 | 467 | 3507 |
<I/σ(I)> | 11.1 | 31 | 1.4 |
Completeness [%] | 99.6 | 99.5 | 97.8 |
Redundancy | 3.4 | 3.5 | 2.7 |
CC(1/2) | 0.998 | 0.998 | 0.592 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% (w/v) PEG 3350, 200 mM sodium fluoride |