1ZSN

Synthesis, Biological Activity, and X-Ray Crystal Structural Analysis of Diaryl Ether Inhibitors of Malarial Enoyl ACP Reductase. Part 1:4'-Substituted Triclosan Derivatives

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2005-02-10
Detector	MACSCIENCE
Spacegroup name	P 43 21 2
Unit cell lengths	131.035, 131.035, 82.946
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.683 - 2.992
R-factor	0.191
Rwork	0.188
R-free	0.26300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1nhd
RMSD bond length	0.012
RMSD bond angle	1.477
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	29.683
High resolution limit [Å]	2.992
Number of reflections	15087

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	298	2.35 M (NH4)2SO4, 100 sodium acetate buffer, pH 5.6 , VAPOR DIFFUSION, HANGING DROP, temperature 298K, pH 5.60