5DP4
Crystal Structure of EV71 3C Proteinase in complex with compound 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-01-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 2 21 21 |
| Unit cell lengths | 63.894, 75.456, 128.885 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.000 - 2.210 |
| R-factor | 0.2145 |
| Rwork | 0.212 |
| R-free | 0.26110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ghq |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.811 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.290 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.149 | |
| Number of reflections | 29625 | |
| <I/σ(I)> | 13.3 | 4.9 |
| Completeness [%] | 98.0 | 88.4 |
| Redundancy | 6.1 | 5.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100mM Tris, 25% PEG4000, 0.8M lithium chloride |
