3B7J

Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) from Helicobacter pylori complexed with juglone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-10-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	73.983, 100.369, 186.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.400
Rwork	0.192
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gll
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.250	40.520	2.530
High resolution limit [Å]	2.400	7.590	2.400
Rmerge	0.106	0.064	0.301
Total number of observations		10707	42656
Number of reflections	55018
<I/σ(I)>	5.9	7.4	2.4
Completeness [%]	99.8	99.3	99.9
Redundancy	5.7	5.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	3.8	277	0.1M Sodium Acetate trihydrate, 2.0M Sodium Formate Additive, 20% w/v Benzamidine HCl, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K