3E91
Crystal structure of SARS-CoV Mpro mutant in P21 at pH6.9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 150 |
| Detector technology | IMAGE PLATE |
| Collection date | 2007-12-12 |
| Detector | RIGAKU |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 51.523, 96.323, 67.711 |
| Unit cell angles | 90.00, 103.53, 90.00 |
Refinement procedure
| Resolution | 33.732 - 2.550 |
| R-factor | 0.186 |
| Rwork | 0.179 |
| R-free | 0.25600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.002 |
| 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 | 2.520 |
| High resolution limit [Å] | 2.430 | 5.230 | 2.430 |
| Rmerge | 0.077 | 0.038 | 0.351 |
| Number of reflections | 23327 | ||
| Completeness [%] | 95.7 | 98.6 | 73.2 |
| Redundancy | 3.5 | 3.7 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 2% PEG 6k, 4% MPD, 5% isopropanol, 0.1M Mes(pH 6.0), pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
