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 |