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 |