4M4Q
6-(4-fluorophenyl)-3-hydroxy-5-[4-(1H-1,2,3,4-tetrazol-5-yl)phenyl] -1,2-dihydropyridin-2-one bound to influenza 2009 H1N1 endonuclease
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X25 |
Synchrotron site | NSLS |
Beamline | X25 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2013-02-21 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.100 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 87.492, 100.828, 66.616 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.743 - 2.502 |
R-factor | 0.1972 |
Rwork | 0.196 |
R-free | 0.21340 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4kil |
RMSD bond length | 0.006 |
RMSD bond angle | 1.013 |
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 | 2.540 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.106 | 0.334 |
Number of reflections | 10251 | |
<I/σ(I)> | 13.09 | 3.65 |
Completeness [%] | 99.1 | 88.3 |
Redundancy | 6.8 | 4.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.3 | 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 7.3, VAPOR DIFFUSION, SITTING DROP, temperature 293K |