8UDQ
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 1
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 | 2022-11-21 |
| Detector | DECTRIS EIGER2 X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 97.274, 80.979, 51.970 |
| Unit cell angles | 90.00, 114.55, 90.00 |
Refinement procedure
| Resolution | 44.240 - 2.120 |
| R-factor | 0.1789 |
| Rwork | 0.174 |
| R-free | 0.21720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8udf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.862 |
| 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] | 59.740 | 1.980 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.092 | 2.279 |
| Number of reflections | 26755 | 1785 |
| <I/σ(I)> | 9.4 | |
| Completeness [%] | 97.1 | 97 |
| Redundancy | 7 | 7.2 |
| CC(1/2) | 0.998 | 0.296 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | 277 | 100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate |
