4MK2
3-(5-hydroxy-6-oxo-1,6-dihydropyridin-3-yl)benzonitrile bound to influenza 2009 pH1N1 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 | 2012-10-04 |
Detector | ADSC QUANTUM 270 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 87.694, 101.432, 66.120 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.241 - 1.850 |
R-factor | 0.1685 |
Rwork | 0.167 |
R-free | 0.19700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.012 |
RMSD bond angle | 1.136 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHENIX (1.8.2_1309) |
Refinement software | PHENIX ((phenix.refine: dev_1448)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.880 |
High resolution limit [Å] | 1.850 | 1.850 |
Rmerge | 0.048 | 0.523 |
Number of reflections | 48860 | |
<I/σ(I)> | 20.61 | 1.8 |
Completeness [%] | 99.7 | 99.8 |
Redundancy | 3.5 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 293 | 200 MM MES, 27% PEG8K, 200 MM AMMONIUM SULFATE, 1 MM MANGANESE CHLORIDE, 10 MM MAGNESIUM ACETATE, 10 MM TAURINE, AND 50 MM SODIUM FLUORIDE, pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 293K |