8GFR
Room temperature X-ray structure of truncated SARS-CoV-2 main protease C145A mutant, residues 1-304, in complex with NBH2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 293 |
Detector technology | PIXEL |
Collection date | 2022-03-23 |
Detector | DECTRIS EIGER R 4M |
Wavelength(s) | 1.5418 |
Spacegroup name | I 1 2 1 |
Unit cell lengths | 52.398, 81.210, 91.780 |
Unit cell angles | 90.00, 95.45, 90.00 |
Refinement procedure
Resolution | 22.840 - 2.000 |
R-factor | 0.1653 |
Rwork | 0.163 |
R-free | 0.20150 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 0.889 |
Data reduction software | CrysalisPro |
Data scaling software | CrysalisPro |
Phasing software | PHASER |
Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 60.700 | 2.070 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.066 | 0.536 |
Number of reflections | 24611 | 2395 |
<I/σ(I)> | 16.5 | 2.7 |
Completeness [%] | 94.9 | 92.1 |
Redundancy | 5.4 | 5.4 |
CC(1/2) | 0.996 | 0.732 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 287 | 15-18% PEG3350, 0.1 M Bis-Tris pH 6.5 or pH 7.0 |