3SJO
structure of EV71 3C in complex with Rupintrivir (AG7088)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NE3A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NE3A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-15 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 |
| Unit cell lengths | 41.258, 82.171, 97.952 |
| Unit cell angles | 89.96, 89.99, 90.13 |
Refinement procedure
| Resolution | 34.536 - 1.702 |
| R-factor | 0.2079 |
| Rwork | 0.205 |
| R-free | 0.22180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sj8 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.060 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.052 | 0.312 |
| Number of reflections | 136411 | |
| <I/σ(I)> | 20.642 | 3.182 |
| Completeness [%] | 96.8 | 95.6 |
| Redundancy | 3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | 0.1 M sodium acetate, pH 4.6, 0.2 M ammonium sulfate, 25% w/v PEG4000, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
