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