7LYI
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-12-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97891 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 113.900, 54.310, 45.170 |
| Unit cell angles | 90.00, 101.10, 90.00 |
Refinement procedure
| Resolution | 48.700 - 1.900 |
| R-factor | 0.2011 |
| Rwork | 0.200 |
| R-free | 0.21730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6xbi |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.621 |
| Data reduction software | Aimless |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.900 | 48.850 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.069 | 0.058 | 0.246 |
| Rmeas | 0.086 | 0.071 | 0.313 |
| Rpim | 0.050 | 0.041 | 0.190 |
| Total number of observations | 553 | 2795 | |
| Number of reflections | 19884 | 193 | 1230 |
| <I/σ(I)> | 6.5 | 10 | 3 |
| Completeness [%] | 93.0 | 93.1 | 89.7 |
| Redundancy | 2.5 | 2.9 | 2.3 |
| CC(1/2) | 0.990 | 0.990 | 0.850 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350, 0.2 M NaF |
