3QZQ
Human enterovirus 71 3C protease mutant E71D in complex with rupintrivir
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-12-19 |
Detector | RIGAKU SATURN 944+ |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 142.443, 142.443, 69.564 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.059 - 1.700 |
R-factor | 0.2006 |
Rwork | 0.198 |
R-free | 0.25430 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.018 |
RMSD bond angle | 1.021 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | PHASER (2.1) |
Refinement software | PHENIX ((phenix.refine: 1.6.1_357)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 28.490 | 1.760 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.055 | 0.020 |
Number of reflections | 73601 | |
<I/σ(I)> | 8.7 | 22.7 |
Completeness [%] | 93.3 | 79.5 |
Redundancy | 3.18 | 1.77 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 295 | Hepes 0.1M, PEG4000 10%, iso-propanol 20%, pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K |