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 |
