8UDW
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-03-02 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 96.634, 82.381, 51.948 |
| Unit cell angles | 90.00, 114.89, 90.00 |
Refinement procedure
| Resolution | 47.120 - 2.100 |
| R-factor | 0.1845 |
| Rwork | 0.180 |
| R-free | 0.22170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8udf |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.831 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.17.1_3660: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.030 | 2.000 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.209 | 1.945 |
| Number of reflections | 26559 | 1858 |
| <I/σ(I)> | 8.8 | |
| Completeness [%] | 98.7 | 98 |
| Redundancy | 6.9 | 7.1 |
| CC(1/2) | 0.995 | 0.389 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | 277 | 100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate |
