7LZW
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 20b (deuterated analog of 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 | 55.000, 98.274, 58.173 |
Unit cell angles | 90.00, 107.50, 90.00 |
Refinement procedure
Resolution | 36.780 - 2.200 |
R-factor | 0.1871 |
Rwork | 0.183 |
R-free | 0.25760 |
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] | 49.140 | 49.140 | 2.270 |
High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
Rmerge | 0.101 | 0.035 | 0.622 |
Total number of observations | 103525 | 1589 | 8201 |
Number of reflections | 29889 | 451 | 2566 |
<I/σ(I)> | 7.9 | 22.4 | 1.9 |
Completeness [%] | 99.7 | 99.2 | 99.9 |
Redundancy | 3.5 | 3.5 | 3.2 |
CC(1/2) | 0.995 | 0.997 | 0.812 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 293 | 20% w/v PEG4000, 100 mM Tris |