5DP7
Crystal Structure of EV71 3C Proteinase in complex with compound 5
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 | 2012-07-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 64.203, 65.319, 76.443 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.310 - 2.080 |
| R-factor | 0.2146 |
| Rwork | 0.212 |
| R-free | 0.25950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ghq |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.834 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.150 |
| High resolution limit [Å] | 2.080 | 2.080 |
| Rmerge | 0.237 | |
| Number of reflections | 8789 | |
| <I/σ(I)> | 8.4 | 2.9 |
| Completeness [%] | 92.7 | 93.9 |
| Redundancy | 2.6 | 2.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100mM Tris, 25% PEG4000, 0.8M lithium chloride |
