1NNU

Crystal Structure Analysis of Plasmodium falciparum enoyl-acyl-carrier-protein reductase with Triclosan Analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	MACSCIENCE
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2001-03-06
Detector	MACSCIENCE
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	133.097, 133.097, 83.689
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.500
Rwork	0.176
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	2.500
Rmerge	0.098 *
Number of reflections	26564 *
Completeness [%]	94.8
Redundancy	3.7 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5 *	298	100 mM sodium acetate, 2.35 M ammonium sulfate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	20 (mM)	pH7.5
2	1	drop		150 (mM)
3	1	drop	protein	20 (mg/ml)
4	1	drop	NAD+	4 (mM)
5	1	drop	triclosan	1 (mM)
6	1	reservoir	ammonium sulfate	2.35 (M)
7	1	reservoir	MES	100 (mM)	pH5.6