4KS4

Influenza Neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-{4-[(1R)-1-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	2010-06-01
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	I 4
Unit cell lengths	90.680, 90.680, 107.998
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.965 - 2.495
R-factor	0.187
Rwork	0.180
R-free	0.24620
Structure solution method	PHASER
Starting model (for MR)	2ht5
RMSD bond length	0.008
RMSD bond angle	1.178
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]	37.965	45.000	2.540
High resolution limit [Å]	2.495	6.780	2.500
Rmerge	0.113	0.047	0.572
Number of reflections	15146
<I/σ(I)>	10
Completeness [%]	99.8	99.7	96.9
Redundancy	7.1	7.3	5.1

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