7RN0
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor Jun9-57-3R
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 | PIXEL |
| Collection date | 2021-02-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97890 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.420, 53.430, 112.031 |
| Unit cell angles | 90.00, 101.37, 90.00 |
Refinement procedure
| Resolution | 48.050 - 2.250 |
| R-factor | 0.2151 |
| Rwork | 0.214 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7kx5 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.620 |
| 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] | 50.000 | 48.050 | 2.320 |
| High resolution limit [Å] | 2.250 | 9.000 | 2.250 |
| Rmerge | 0.071 | 0.052 | 0.709 |
| Rmeas | 0.087 | 0.062 | 0.865 |
| Rpim | 0.050 | 0.034 | 0.488 |
| Total number of observations | 541 | 3090 | |
| Number of reflections | 11614 | 191 | 1112 |
| <I/σ(I)> | 7.6 | 14 | 2.2 |
| Completeness [%] | 92.4 | 89.5 | 95.4 |
| Redundancy | 2.7 | 2.8 | 2.8 |
| CC(1/2) | 0.994 | 0.990 | 0.643 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 25 % 3350, 0.2 M AmSO4, 0.1 M HEPES 7.5 |
