5C1U
Crystal structure of EV71 3C Proteinase in complex with Compound Xb
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 | 2011-07-07 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 63.541, 64.215, 75.403 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.750 - 1.490 |
| R-factor | 0.182 |
| Rwork | 0.181 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4ghq |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.382 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.520 |
| High resolution limit [Å] | 1.490 | 1.490 |
| Rmerge | 0.088 | 0.546 |
| Number of reflections | 50941 | |
| <I/σ(I)> | 13.1 | |
| Completeness [%] | 99.6 | 99.5 |
| Redundancy | 6.2 | 5.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | 100MM TRIS, 25% PEG4000, 0.8M LITHIUM CHLORIDE |
