4KS5

Influenza neuraminidase in complex with antiviral compound (3S,4R,5R)-4-(acetylamino)-3-[4-(2-hydroxypropan-2-yl)-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	2010-07-12
Detector	RIGAKU SATURN 944
Spacegroup name	I 4
Unit cell lengths	90.279, 90.279, 94.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.025 - 2.699
R-factor	0.172
Rwork	0.168
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ht5
RMSD bond length	0.014
RMSD bond angle	1.260
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall
Low resolution limit [Å]	65.300
High resolution limit [Å]	2.699
Number of reflections	10514
Completeness [%]	99.8
Redundancy	6.7

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