3LT2

Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex with triclosan variant T3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-03-08
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	131.018, 131.018, 82.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.530 - 2.500
R-factor	0.19816
Rwork	0.196
R-free	0.24750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uh5
RMSD bond length	0.013
RMSD bond angle	1.492
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0044)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.530	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.130	0.372
Number of reflections	25580
<I/σ(I)>	12.5	4.9
Completeness [%]	100.0	100
Redundancy	10.2	10.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	289	2.8-3M ammonium sulphate, 0.1 M MES buffer, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 289K