2Q6F
Crystal structure of infectious bronchitis virus (IBV) main protease in complex with a Michael acceptor inhibitor N3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 |
| Temperature [K] | 298 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-12-08 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 1 |
| Unit cell lengths | 53.175, 54.502, 66.719 |
| Unit cell angles | 111.06, 104.31, 91.33 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| Rwork | 0.216 |
| R-free | 0.24200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2q6d |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.750 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.041 | 0.225 |
| Number of reflections | 42883 | |
| <I/σ(I)> | 5.1 | |
| Completeness [%] | 94.2 | 82.6 |
| Redundancy | 3.9 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 20% PEG10000, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
