3DP3

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

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	73.897, 100.226, 186.630
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 2.300
Rwork	0.203
R-free	0.23100
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]	93.315	40.490	2.420
High resolution limit [Å]	2.300	7.270	2.300
Rmerge	0.102	0.046	0.390
Total number of observations		14997	40927
Number of reflections	62202
<I/σ(I)>	6.6	9.9	1.9
Completeness [%]	99.7	95.2	99.6
Redundancy	6.5	7.3	4.6

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