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 |