3R0F
Human enterovirus 71 3C protease mutant H133G 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 | 2010-06-27 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 69.716, 98.203, 102.619 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 57.667 - 1.308 |
| R-factor | 0.1489 |
| Rwork | 0.147 |
| R-free | 0.17480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cqq |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.210 |
| Data reduction software | XDS (package) |
| Data scaling software | XDS (package) |
| Phasing software | PHASER (v2.1) |
| Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 57.670 | 1.390 |
| High resolution limit [Å] | 1.308 | 1.308 |
| Rmerge | 0.061 | 0.607 |
| Number of reflections | 83287 | |
| <I/σ(I)> | 13.78 | 2.55 |
| Completeness [%] | 98.1 | 94 |
| Redundancy | 3.74 | 3.36 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.3 | 295 | Tris-HCl 0.1M, PEG1000 26%, pH 8.3, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
