8GW4
SARS-CoV-2 Mpro 1-302/C145A in complex with peptide 8-1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-11-18 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 67.063, 67.063, 238.089 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 22.080 - 2.900 |
| R-factor | 0.2235 |
| Rwork | 0.221 |
| R-free | 0.24360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7dg6 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.477 |
| 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] | 22.130 | 3.003 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Number of reflections | 14519 | 1425 |
| <I/σ(I)> | 19.7 | |
| Completeness [%] | 99.2 | |
| Redundancy | 8.6 | |
| CC(1/2) | 0.977 | 0.961 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | 0.2 M ammonium chloride, 20% PEG 3350 |
