5DP6
Crystal Structure of EV71 3C Proteinase in complex with compound 7
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 | 2013-04-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 85.840, 85.709, 101.315 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 42.890 - 3.010 |
| R-factor | 0.2311 |
| Rwork | 0.229 |
| R-free | 0.27870 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ghq |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.730 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.050 |
| High resolution limit [Å] | 3.000 | 8.130 | 3.000 |
| Rmerge | 0.148 | 0.073 | 0.879 |
| Total number of observations | 71093 | ||
| Number of reflections | 14849 | ||
| <I/σ(I)> | 8.1 | ||
| Completeness [%] | 96.7 | 92.4 | 98 |
| Redundancy | 4.8 | 4.1 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100mM Tris, 25% PEG4000, 0.8M lithium chloride |
