1ZXL

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	2005-02-12
Detector	MACSCIENCE
Spacegroup name	P 43 21 2
Unit cell lengths	131.455, 131.455, 82.536
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	92.850 - 3.000
R-factor	0.195
Rwork	0.191
R-free	0.27800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1NHD
RMSD bond length	0.013
RMSD bond angle	1.627
Data reduction software	XDIP
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	92.953
High resolution limit [Å]	3.000
Number of reflections	14987

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6		pH 5.60, VAPOR DIFFUSION, HANGING DROP