3LT4

Enoyl-ACP Reductase from Plasmodium falciparum (PfENR) in complex with triclosan variant PB4

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-03-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	131.180, 131.180, 82.780
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.410 - 2.250
R-factor	0.15582
Rwork	0.153
R-free	0.20664
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1uh5
RMSD bond length	0.013
RMSD bond angle	1.460
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]	58.600	2.370
High resolution limit [Å]	2.250	2.250
Rmerge	0.059	0.205
Number of reflections	34875
<I/σ(I)>	33.2	14.1
Completeness [%]	100.0	100
Redundancy	13.2	12.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.8	289	2.9M ammonium sulphate, 0.1M sodium acetate, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 289K