3QZR
Human enterovirus 71 3C protease mutant E71A in complex with rupintrivir
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2010-06-06 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 0.800000 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 69.785, 97.822, 102.540 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 25.635 - 1.039 |
| R-factor | 0.1507 |
| Rwork | 0.150 |
| R-free | 0.16440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.608 |
| Data reduction software | XDS (package) |
| Data scaling software | XDS (package) |
| Phasing software | PHASER (2.1) |
| Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.100 |
| High resolution limit [Å] | 1.039 | 1.039 |
| Rmerge | 0.028 | 0.435 |
| Number of reflections | 166419 | |
| Completeness [%] | 99.2 | 97 |
| Redundancy | 3.92 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 295 | Tris.HCl 100mM,PEG1000 28%, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
