8UDP
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 14
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 | 97.397, 81.758, 54.505 |
| Unit cell angles | 90.00, 116.90, 90.00 |
Refinement procedure
| Resolution | 48.610 - 1.750 |
| R-factor | 0.1771 |
| Rwork | 0.174 |
| R-free | 0.20390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8udf |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.841 |
| 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] | 59.530 | 1.650 |
| High resolution limit [Å] | 1.620 | 1.620 |
| Rmerge | 0.070 | 1.428 |
| Number of reflections | 47824 | 2360 |
| <I/σ(I)> | 11.7 | |
| Completeness [%] | 98.8 | 98.6 |
| Redundancy | 6.8 | 7 |
| CC(1/2) | 0.998 | 0.563 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | 277 | 100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate |
