9KSK
Crystal structure of SARS-CoV-2 main protease in complex with compound 10
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-02-14 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 1.54184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.564, 83.389, 88.090 |
| Unit cell angles | 90.00, 96.64, 90.00 |
Refinement procedure
| Resolution | 20.120 - 2.450 |
| R-factor | 0.2543 |
| Rwork | 0.252 |
| R-free | 0.30730 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.006 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.120 | 2.550 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 27285 | 3075 |
| <I/σ(I)> | 5.3 | |
| Completeness [%] | 99.7 | |
| Redundancy | 4.788 | |
| CC(1/2) | 0.989 | 0.882 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 300 | 0.1 MES (pH 5.0-5.6) with polyethylene glycol (PEG) 6,000 (9-11% w/v) |
