8UDO
Crystal structure of SARS-CoV-2 3CL protease with inhibitor 15
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 S 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 98.087, 82.153, 52.107 |
| Unit cell angles | 90.00, 115.38, 90.00 |
Refinement procedure
| Resolution | 44.310 - 1.780 |
| R-factor | 0.1748 |
| Rwork | 0.172 |
| R-free | 0.20250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8udf |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.824 |
| 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] | 60.250 | 1.700 |
| High resolution limit [Å] | 1.670 | 1.670 |
| Rmerge | 0.041 | 1.136 |
| Number of reflections | 43036 | 2215 |
| <I/σ(I)> | 17.1 | 1.1 |
| Completeness [%] | 99.3 | 99.3 |
| Redundancy | 6.9 | 6.7 |
| CC(1/2) | 0.999 | 0.671 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | MICROBATCH | 5 | 277 | 100 mM sodium acetate, 20% w/v PEG8000, 100 mM potassium thiocyanate |
