8GVY
SARS CoV-2 Mpro in complex with D-3-149
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-05-24 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.015, 53.095, 113.098 |
| Unit cell angles | 90.00, 100.85, 90.00 |
Refinement procedure
| Resolution | 21.880 - 2.500 |
| R-factor | 0.2174 |
| Rwork | 0.215 |
| R-free | 0.27100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| 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] | 21.880 | 2.589 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Number of reflections | 9155 | 887 |
| <I/σ(I)> | 9.83 | |
| Completeness [%] | 99.5 | |
| Redundancy | 4.5 | |
| CC(1/2) | 0.992 | 0.776 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 293 | 0.2M sodium fluoride, 20% PEG 3350 |
