3SJI
crystal structure of CVA16 3C in complex with Rupintrivir (AG7088)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2010-10-26 |
Detector | RIGAKU RAXIS VII |
Spacegroup name | P 43 |
Unit cell lengths | 40.406, 40.406, 98.740 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.571 - 1.798 |
R-factor | 0.1812 |
Rwork | 0.179 |
R-free | 0.21830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sj8 |
RMSD bond length | 0.004 |
RMSD bond angle | 0.869 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.798 | 1.800 |
Rmerge | 0.073 | 0.416 |
Number of reflections | 14147 | |
<I/σ(I)> | 20.5 | 2.932 |
Completeness [%] | 96.0 | 86.5 |
Redundancy | 5.2 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 0.1 M sodium acetate, pH 4.6, 0.1 M magnesium chloride, 25% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K |