1B9V
NOVEL AROMATIC INHIBITORS OF INFLUENZA VIRUS NEURAMINIDASE MAKE SELECTIVE INTERACTIONS WITH CONSERVED RESIDUES AND WATER MOLECULES IN TEH ACTIVE SITE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 293 |
Detector technology | AREA DETECTOR |
Collection date | 1997-08 |
Detector | SIEMENS |
Spacegroup name | P 4 21 2 |
Unit cell lengths | 124.702, 124.702, 71.573 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 8.000 - 2.350 |
R-factor | 0.183 * |
Rwork | 0.183 |
R-free | 0.27100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1ivb |
RMSD bond length | 0.007 |
RMSD bond angle | 1.389 |
Data reduction software | SAINT |
Data scaling software | SAINT |
Phasing software | X-PLOR |
Refinement software | X-PLOR (3.85) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 20.000 | 2.448 |
High resolution limit [Å] | 2.364 | 2.236 |
Rmerge | 0.082 * | 0.002 * |
Number of reflections | 19008 * | |
<I/σ(I)> | 9.98 | 3.17 |
Completeness [%] | 80.2 | 73.5 * |
Redundancy | 2.32 | 2.32 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Vapor diffusion, hanging drop * | 6.8 | Sudbeck, E.A., (1997) J. Mol. Biol., 267, 584. * |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | drop | protein | 10 (mg/ml) | |
2 | 1 | reservoir | PEG3350 | 15 (%(w/v)) | |
3 | 1 | reservoir | 0.15 (M) | ||
4 | 1 | reservoir | 2 (M) | ||
5 | 1 | reservoir | 5 (mM) | ||
6 | 1 | reservoir | sodium azide | 0.1 (%(w/v)) | pH6.8 |