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 |
