2QWH

THE X-RAY STRUCTURE OF A COMPLEX OF 5-N-ACETYL-5-AMINO-3-(1-ETHYLPROPOXY)-1-CYCLOHEXENE-1-CARBOXYLIC ACID (GS4071) AND A DRUG RESISTANT VARIANT R292K OF TERN N9 INFLUENZA VIRUS NEURAMINIDASE

Experimental procedure

Source type	ROTATING ANODE
Source details	MACSCIENCE M18X
Temperature [K]	107
Detector technology	IMAGE PLATE
Collection date	1997-06-02
Detector	RIGAKU RAXIS II
Spacegroup name	I 4 3 2
Unit cell lengths	180.980, 180.980, 180.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	6.000 - 1.800
R-factor	0.172
Rwork	0.172
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	TERN N9 NEURAMINIDASE
RMSD bond length	0.013
RMSD bond angle	1.930
Data reduction software	PROTEIN (V4)
Data scaling software	PROTEIN (V. 4)
Phasing software	X-PLOR (3.0)
Refinement software	X-PLOR (3.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.934
High resolution limit [Å]	1.800	1.800
Rmerge	0.081
Total number of observations	170194 *
Number of reflections	33424
Completeness [%]	71.3	25.4
Redundancy	5.09

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6.6 *		Laver, W.G., (1984) Virology, 137, 314. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	potassium phosphate	1.7 (M)
2	1	drop	protein	10-15 (mg/ml)
3	1	reservoir	potassium phosphate	1.9 (M)