7LKT
1.50 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2k
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 | 2020-11-28 |
Detector | DECTRIS EIGER2 X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 55.103, 98.855, 59.421 |
Unit cell angles | 90.00, 107.91, 90.00 |
Refinement procedure
Resolution | 37.210 - 1.500 |
R-factor | 0.1792 |
Rwork | 0.178 |
R-free | 0.20480 |
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] | 49.080 | 49.080 | 1.530 |
High resolution limit [Å] | 1.500 | 8.220 | 1.500 |
Rmerge | 0.063 | 0.084 | 0.675 |
Total number of observations | 336406 | 2197 | 15262 |
Number of reflections | 96612 | 623 | 4761 |
<I/σ(I)> | 10.5 | 23.8 | 1.8 |
Completeness [%] | 99.9 | 99.7 | 99.9 |
Redundancy | 3.5 | 3.5 | 3.2 |
CC(1/2) | 0.997 | 0.988 | 0.573 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 15% w/v PEG6000, 100 mM sodium citrate |