5C20
Crystal structure of EV71 3C Proteinase in complex with Compound 2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-11-01 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.5418 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 64.119, 64.564, 75.334 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.290 - 2.750 |
R-factor | 0.215 |
Rwork | 0.211 |
R-free | 0.28200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4ghq |
RMSD bond length | 0.011 |
RMSD bond angle | 1.487 |
Data reduction software | AUTOMAR |
Data scaling software | AUTOMAR |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.850 |
High resolution limit [Å] | 2.750 | 2.750 |
Rmerge | 0.133 | 0.398 |
Number of reflections | 3961 | |
<I/σ(I)> | 4.6 | 1.1 |
Completeness [%] | 92.3 | 96.2 |
Redundancy | 3.48 | 3.45 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100MM TRIS, 25% PEG4000, 0.8M LITHIUM CHLORIDE |