7RN1
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-62-2R
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-04-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.270, 53.260, 45.460 |
| Unit cell angles | 90.00, 102.82, 90.00 |
Refinement procedure
| Resolution | 48.000 - 2.300 |
| R-factor | 0.1992 |
| Rwork | 0.198 |
| R-free | 0.22250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7kx5 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.544 |
| Data reduction software | iMOSFLM |
| 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] | 48.100 | 48.050 | 2.380 |
| High resolution limit [Å] | 2.300 | 8.910 | 2.300 |
| Rmerge | 0.088 | 0.061 | 0.423 |
| Rmeas | 0.104 | 0.070 | 0.495 |
| Rpim | 0.052 | 0.034 | 0.250 |
| Total number of observations | 464 | 2697 | |
| Number of reflections | 9032 | 148 | 942 |
| <I/σ(I)> | 7.2 | 15.4 | 2.4 |
| Completeness [%] | 76.7 | 71.8 | 82.2 |
| Redundancy | 2.9 | 3.1 | 2.9 |
| CC(1/2) | 0.993 | 0.995 | 0.736 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25% PEG 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5 |
