7LKS
1.70 A resolution structure of SARS-CoV-2 3CL protease in complex with inhibitor 2f
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 | 55.186, 98.760, 58.850 |
| Unit cell angles | 90.00, 107.64, 90.00 |
Refinement procedure
| Resolution | 36.000 - 1.700 |
| R-factor | 0.1853 |
| Rwork | 0.183 |
| R-free | 0.22110 |
| 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] | 49.380 | 49.380 | 1.730 |
| High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
| Rmerge | 0.079 | 0.039 | 1.415 |
| Total number of observations | 429846 | 3211 | 24919 |
| Number of reflections | 65020 | 470 | 3550 |
| <I/σ(I)> | 11.4 | 38.7 | 1.7 |
| Completeness [%] | 98.4 | 99.2 | 100 |
| Redundancy | 6.6 | 6.8 | 7 |
| CC(1/2) | 0.999 | 0.998 | 0.801 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 20% w/v PEG3350, 200 mM sodium formate |
