3TI3

Crystal structure of 2009 pandemic H1N1 neuraminidase complexed with laninamivir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NE3A
Synchrotron site	Photon Factory
Beamline	AR-NE3A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-06
Detector	ADSC QUANTUM 270
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	118.260, 137.089, 118.482
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.599 - 1.800
R-factor	0.1948
Rwork	0.194
R-free	0.21350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3nss
RMSD bond length	0.004
RMSD bond angle	0.935
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	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	89057
Completeness [%]	99.9	99.7

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