3TI6
Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with oseltamivir
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 | 2010-04-01 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.9792 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 118.236, 137.157, 118.654 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.998 - 1.690 |
R-factor | 0.1409 |
Rwork | 0.139 |
R-free | 0.18330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3nss |
RMSD bond length | 0.003 |
RMSD bond angle | 0.842 |
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 | 1.760 |
High resolution limit [Å] | 1.690 | 1.690 |
Number of reflections | 107418 | |
Completeness [%] | 100.0 | 100 |
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 |