2XD9

STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-4,6,7-Trihydroxy-2-((E)-prop-1- enyl)-4,5,6,7-tetrahydrobenzo(b)thiophene-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2009-12-07
Detector	ADSC CCD
Spacegroup name	P 42 2 2
Unit cell lengths	100.217, 100.217, 103.934
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.950
R-factor	0.21218
Rwork	0.210
R-free	0.25025
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c4v
RMSD bond length	0.015
RMSD bond angle	1.449
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.080	0.360
Number of reflections	38626
<I/σ(I)>	5.8	1.8
Completeness [%]	98.7	99.7
Redundancy	12.5	12.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5.8		50 MM TRIS-HCL PH 7.5 1 MM 2-MERCAPTOETHANOL 1 MM ETHYLENEDIAMINETETRAACETIC ACID 200 MM SODIUM CHLORIDE 24% (W/V) POLYETHYLENEGLYCOL 4000 100 MM SODIUM CITRATE, PH 5.8 12.5 MM (4R, 6R, 7S)-4,6, 7-TRIHYDROXY-2-[(E)-PROP-1-ENYL]-4,5,6, 7-TETRAHYDROBENZO[B]THIOPHENE-4-CARBOXYLIC ACID 0.13 % (V/V) METHANOL