3EA7
Crystal structure of SARS-CoV main protease triple mutant STI/A in space group P21
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 150 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-12-07 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.799, 96.646, 67.458 |
| Unit cell angles | 90.00, 104.04, 90.00 |
Refinement procedure
| Resolution | 18.597 - 2.650 |
| R-factor | 0.185 |
| Rwork | 0.178 |
| R-free | 0.24900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2h2z |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.991 |
| Data reduction software | DENZO |
| Data scaling software | d*TREK |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.086 | 0.048 | 0.391 |
| Number of reflections | 21543 | ||
| <I/σ(I)> | 12.187 | ||
| Completeness [%] | 95.5 | 96 | 87.4 |
| Redundancy | 3.2 | 3.2 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 6% PEG 6000, 5% isopropanol, 2% MPD, 0.1M Mes pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
