7TQ6
Structure of SARS-CoV-2 3CL protease in complex with the cyclopropane based inhibitor 13d
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 | 2021-10-31 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.260, 98.720, 58.920 |
Unit cell angles | 90.00, 108.19, 90.00 |
Refinement procedure
Resolution | 35.960 - 1.550 |
R-factor | 0.187 |
Rwork | 0.185 |
R-free | 0.21600 |
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 (1.20_4474) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.690 | 1.580 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.042 | 0.712 |
Number of reflections | 86805 | 4278 |
<I/σ(I)> | 13.2 | |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 3.5 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20 % (w/v) PEG 5000 MME, 100 Bis-Tris |