4W9S
2-(4-(1H-tetrazol-5-yl)phenyl)-5-hydroxypyrimidin-4(3H)-one bound to influenza 2009 H1N1 endonuclease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CHESS BEAMLINE F1 |
Synchrotron site | CHESS |
Beamline | F1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-12-09 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 0.917 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 87.986, 101.637, 66.512 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 22.900 - 1.800 |
R-factor | 0.1773 |
Rwork | 0.176 |
R-free | 0.20870 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4m5q |
RMSD bond length | 0.012 |
RMSD bond angle | 1.280 |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 22.900 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.592 | |
Number of reflections | 27807 | |
<I/σ(I)> | 22.39 | 1.83 |
Completeness [%] | 99.3 | 99.2 |
Redundancy | 3.5 | 3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 298 | Crystals are formed by mixing in a 1:1 ratio endonuclease (5 mg/ml) with crystallization buffer containing 200 mM MES, 27% PEG8000, 200 mM ammonium sulfate, 1 mM manganese chloride, 10 mM magnesium acetate, 10 mM taurine, and 50 mM sodium fluoride. Crystals form within a few hours and grow to maximum size in one to two weeks |