3TI4
Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with laninamivir octanoate
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-08 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9792 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 118.664, 137.102, 118.571 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.895 - 1.602 |
R-factor | 0.1419 |
Rwork | 0.140 |
R-free | 0.17670 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nss |
RMSD bond length | 0.004 |
RMSD bond angle | 1.069 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX ((phenix.refine: 1.5_2)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.660 |
High resolution limit [Å] | 1.600 | 1.600 |
Number of reflections | 125553 | |
Completeness [%] | 99.6 | 99 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 291 | 0.16M calcium acetate hydrate, 0.08M sodium cacodylate trihydrate, 14.4% polyethylene glycol 8000, 20% glycerol , pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K |