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 |
