7LZV
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 19b
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 | 2020-10-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.466, 98.588, 59.114 |
Unit cell angles | 90.00, 108.31, 90.00 |
Refinement procedure
Resolution | 37.040 - 1.600 |
R-factor | 0.1859 |
Rwork | 0.185 |
R-free | 0.21190 |
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 |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.770 | 48.770 | 1.630 |
High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
Rmerge | 0.041 | 0.029 | 0.359 |
Total number of observations | 261946 | 1758 | 7518 |
Number of reflections | 78513 | 504 | 3471 |
<I/σ(I)> | 14.7 | 36 | 2.1 |
Completeness [%] | 98.9 | 98.6 | 89 |
Redundancy | 3.3 | 3.5 | 2.2 |
CC(1/2) | 0.998 | 0.998 | 0.877 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 20% w/v PEG4000, 100 mM Tris |