7LYH
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor UAWJ9-36-1
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 | 2021-02-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97890 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.620, 53.020, 112.959 |
| Unit cell angles | 90.00, 100.71, 90.00 |
Refinement procedure
| Resolution | 47.840 - 1.900 |
| R-factor | 0.1821 |
| Rwork | 0.180 |
| R-free | 0.22190 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7kx5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.431 |
| 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] | 47.890 | 47.840 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.113 | 0.098 | 0.503 |
| Rmeas | 0.129 | 0.111 | 0.577 |
| Rpim | 0.061 | 0.050 | 0.276 |
| Total number of observations | 991 | 5743 | |
| Number of reflections | 20163 | 207 | 1304 |
| <I/σ(I)> | 8.7 | 14.8 | 4 |
| Completeness [%] | 96.2 | 98.9 | 98.4 |
| Redundancy | 4.3 | 4.8 | 4.4 |
| CC(1/2) | 0.982 | 0.988 | 0.562 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 20% PEG 3350, 0.2 M NaF |
