7TQ4
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 6c
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 | 2021-07-25 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 113.875, 53.867, 45.621 |
Unit cell angles | 90.00, 101.59, 90.00 |
Refinement procedure
Resolution | 34.400 - 2.450 |
R-factor | 0.2168 |
Rwork | 0.213 |
R-free | 0.29630 |
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 (dev_4336) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.510 | 48.510 | 2.550 |
High resolution limit [Å] | 2.450 | 8.830 | 2.450 |
Rmerge | 0.098 | 0.040 | 0.643 |
Total number of observations | 35501 | 750 | 4015 |
Number of reflections | 10065 | 223 | 1120 |
<I/σ(I)> | 8.5 | 23.1 | 1.8 |
Completeness [%] | 99.7 | 98.5 | 100 |
Redundancy | 3.5 | 3.4 | 3.6 |
CC(1/2) | 0.996 | 0.997 | 0.866 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 9 | 293 | 25 % (w/v) PEG 1500, 100 MMT |