8GWS
SARS-CoV-2 Mpro 1-302 c145a in complex with peptide 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-09 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 67.025, 67.025, 241.303 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.420 - 2.900 |
| R-factor | 0.224 |
| Rwork | 0.222 |
| R-free | 0.25250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7dg6 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.420 | 3.004 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 14571 | 1424 |
| <I/σ(I)> | 23 | |
| Completeness [%] | 99.0 | |
| Redundancy | 9.1 | |
| CC(1/2) | 0.994 | 0.956 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M magnesium formate dihydrate, 20% PEG3350 |
