2XB9

Structure of Helicobacter pylori type II dehydroquinase in complex with inhibitor compound (2R)-2-(4-methoxybenzyl)-3-dehydroquinic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR591
Temperature [K]	295
Detector technology	CCD
Collection date	2009-10-05
Detector	ENRAF-NONIUS KAPPA CCD-2000
Spacegroup name	P 42 2 2
Unit cell lengths	100.560, 100.560, 105.449
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.220 - 2.750
R-factor	0.1887
Rwork	0.185
R-free	0.25033
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c4v
RMSD bond length	0.014
RMSD bond angle	1.406
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.000	2.850
High resolution limit [Å]	2.750	2.750
Rmerge	0.040	0.320
Number of reflections	14629
<I/σ(I)>	22.68	2.39
Completeness [%]	99.9	99.9
Redundancy	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		20 MG/ML DEHYDROQUINASE; 12.5 MM 2R)-2-(4-METHOXYBENZYL)-3-DEHYDROQUINIC ACID, 50 MM TRIS-HCL PH 7.5, 1 MM 2-MERCAPTOETHANOL, 1 MM ETHYLENEDIAMINETETRAACETIC ACID, 200 MM SODIUM CHLORIDE; 31% (W/V) POLYETHYLENEGLYCOL 4000, 0.1 M SODIUM CITRATE PH 5.0