4W9N

Enoyl-acyl carrier protein-reductase domain from human fatty acid synthase complexed with triclosan

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-04-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1
Unit cell lengths	68.564, 75.834, 83.264
Unit cell angles	65.38, 88.87, 65.08

Refinement procedure

Resolution	26.428 - 1.840
R-factor	0.2064
Rwork	0.206
R-free	0.23280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w82
RMSD bond length	0.002
RMSD bond angle	0.634
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1772))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.430	28.430	1.870
High resolution limit [Å]	1.840	10.080	1.840
Rmerge	0.195	0.112	1.578
Rpim	0.080	0.044	0.927
Total number of observations	695699	4781	18384
Number of reflections	112996
<I/σ(I)>	8.3	29.3	0.8
Completeness [%]	95.9	94.5	84.5
Redundancy	6.2	7	3.7
CC(1/2)	0.995	0.997	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	20 mM NADP+ and 2 mM triclosan cocrystallized with 2.625 M sodium chloride, 100 mM imidazole pH 7.5, microseeded
1	VAPOR DIFFUSION, HANGING DROP	7.5	296	20 mM NADP+ and 2 mM triclosan cocrystallized with 2.625 M sodium chloride, 100 mM imidazole pH 7.5, microseeded