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