3DP1

Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase (FabZ) from Helicobacter pylori in complex with compound 3n

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-06-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	73.853, 100.210, 186.112
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.300
Rwork	0.199
R-free	0.23500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2gll
Data reduction software	CrystalClear
Data scaling software	d*TREK
Phasing software	MOLREP
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.250	40.460	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.089	0.048	0.305
Total number of observations		14239	34119
Number of reflections	61631
<I/σ(I)>	7.3	9.4	2.4
Completeness [%]	99.2	95.2	96.1
Redundancy	6.1	6.9	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, 20% w/v Benzamidine HCl, pH 3.8, VAPOR DIFFUSION, HANGING DROP, temperature 277K