8DZC
Crystal structure of the SARS-CoV-2 (COVID-19) main protease in complex with inhibitor 17
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 | 2021-03-20 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.750, 53.290, 113.226 |
| Unit cell angles | 90.00, 101.28, 90.00 |
Refinement procedure
| Resolution | 48.090 - 2.200 |
| R-factor | 0.2163 |
| Rwork | 0.215 |
| R-free | 0.24470 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7rn0 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.534 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless |
| Refinement software | REFMAC (5.8.0266) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.090 | 48.040 | 2.270 |
| High resolution limit [Å] | 2.200 | 9.070 | 2.200 |
| Rmerge | 0.060 | 0.052 | 0.183 |
| Rmeas | 0.068 | 0.060 | 0.208 |
| Rpim | 0.031 | 0.029 | 0.095 |
| Total number of observations | 879 | 5126 | |
| Number of reflections | 13375 | 212 | 1162 |
| <I/σ(I)> | 15.7 | 24.7 | 6.7 |
| Completeness [%] | 97.8 | 98.7 | 98.7 |
| Redundancy | 4.4 | 4.1 | 4.4 |
| CC(1/2) | 0.996 | 0.993 | 0.967 |
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 |
