3IL6

Structure of E. faecalis FabH in complex with 2-({4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-phenoxybenzoyl}amino)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2004-01-01
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 32 2 1
Unit cell lengths	119.263, 119.263, 68.921
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	24.360 - 2.500
R-factor	0.19
Rwork	0.185
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3il5
RMSD bond length	0.007
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNX
Refinement software	CNX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	2.590
High resolution limit [Å]	2.500	2.500
Rmerge	0.073	0.361
Number of reflections	19811
<I/σ(I)>	21.5	4.33
Completeness [%]	99.9	99.5
Redundancy	5.2	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	288	25% PEG 3350, 0.2 M ammonium sulfate, 0.1 M Bis-Tris, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 288K