5DP3
Crystal Structure of EV71 3C Proteinase in complex with compound 2
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 | C 2 2 21 |
| Unit cell lengths | 64.623, 64.845, 75.366 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.770 - 2.050 |
| R-factor | 0.227 |
| Rwork | 0.224 |
| R-free | 0.29430 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ghq |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.841 |
| Data scaling software | HKL-2000 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 5.560 | 2.050 |
| Rmerge | 0.108 | 0.047 | 0.445 |
| Total number of observations | 42175 | ||
| Number of reflections | 10155 | ||
| <I/σ(I)> | 8.9 | ||
| Completeness [%] | 98.8 | 98.6 | 99.6 |
| Redundancy | 4.2 | 4 | 4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100mM Tris, 25% PEG4000, 0.8M lithium chloride |
