7LKX
1.60 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 3e
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 | 55.303, 98.745, 59.090 |
| Unit cell angles | 90.00, 108.05, 90.00 |
Refinement procedure
| Resolution | 35.990 - 1.600 |
| R-factor | 0.1853 |
| Rwork | 0.184 |
| R-free | 0.21230 |
| 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] | 48.830 | 48.830 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.071 | 0.092 | 0.814 |
| Total number of observations | 277540 | 1786 | 13971 |
| Number of reflections | 77631 | 510 | 3772 |
| <I/σ(I)> | 9.1 | 19.2 | 1.8 |
| Completeness [%] | 97.9 | 99.6 | 96.4 |
| Redundancy | 3.6 | 3.5 | 3.7 |
| CC(1/2) | 0.996 | 0.985 | 0.696 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 15% w/v PEG3350, 100 mM succinic acid |
