8GVD
SARS-CoV-2 Mpro in complex with D-4-38
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-07-24 |
| Detector | RIGAKU HyPix-6000HE |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 1 2 1 |
| Unit cell lengths | 45.052, 53.324, 112.859 |
| Unit cell angles | 90.00, 100.84, 90.00 |
Refinement procedure
| Resolution | 22.820 - 2.000 |
| R-factor | 0.189 |
| Rwork | 0.186 |
| R-free | 0.24810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6y2e |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.564 |
| Data reduction software | CrysalisPro |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 22.820 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Number of reflections | 17885 | 1757 |
| <I/σ(I)> | 12.36 | |
| Completeness [%] | 99.7 | 99.2 |
| Redundancy | 4.5 | 4.6 |
| CC(1/2) | 0.998 | 0.721 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.2 | 293 | 0.2 m ammonium fluoride, 0.2 peg3350, ph=6.2 |
