4KS3
Influenza Neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]-5-(pentan-3-yloxy)cyclohex-1-ene-1-carboxylic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-05-28 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 4 |
| Unit cell lengths | 89.718, 89.718, 94.941 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 32.604 - 2.600 |
| R-factor | 0.1391 |
| Rwork | 0.136 |
| R-free | 0.17610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2ht5 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.198 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 45.000 | 45.000 | 2.640 |
| High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
| Rmerge | 0.100 | 0.056 | 0.499 |
| Number of reflections | 11650 | ||
| <I/σ(I)> | 10.9 | ||
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 4.6 | 4.6 | 4.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 40% 2-methyl-2,4-pentanediol, VAPOR DIFFUSION, HANGING DROP, temperature 292K |
