7LZU
Structure of SARS-CoV-2 3CL protease in complex with inhibitor 12b
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 | 2020-08-01 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.397, 98.967, 59.152 |
| Unit cell angles | 90.00, 108.34, 90.00 |
Refinement procedure
| Resolution | 37.120 - 1.600 |
| R-factor | 0.1789 |
| Rwork | 0.178 |
| R-free | 0.20110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xmk |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| 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 | 8.620 | 1.600 |
| Rmerge | 0.054 | 0.043 | 0.352 |
| Total number of observations | 260948 | 1882 | 7619 |
| Number of reflections | 77930 | 537 | 3062 |
| <I/σ(I)> | 12.5 | 26.6 | 2.4 |
| Completeness [%] | 97.8 | 99.1 | 75.6 |
| Redundancy | 3.3 | 3.5 | 2.5 |
| CC(1/2) | 0.997 | 0.995 | 0.855 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% w/v PEG5000 MME, 100 mM Bis-Tris |
