2XDA

STRUCTURE OF HELICOBACTER PYLORI TYPE II DEHYDROQUINASE IN COMPLEX WITH INHIBITOR COMPOUND (4R,6R,7S)-2-(2-Cyclopropyl)ethyl-4,6,7- trihydroxy-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 3 2
Unit cell lengths	99.640, 99.640, 99.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.850
R-factor	0.18187
Rwork	0.180
R-free	0.20981
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2c4v
RMSD bond length	0.015
RMSD bond angle	1.374
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.950
High resolution limit [Å]	1.850	1.850
Rmerge	0.100	0.320
Number of reflections	14986
<I/σ(I)>	4.9	2.4
Completeness [%]	99.8	100
Redundancy	38.9	39.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.2		50 MM TRIS-HCL PH 7.5 1 MM 2-MERCAPTOETHANOL 1 MM ETHYLENEDIAMINETETRAACETIC ACID 200 MM SODIUM CHLORIDE 12.5 MM (4R, 6R, 7S)- 2-(2-CYCLOPROPYL)ETHYL-4,6,7-TRIHYDROXY-4,5,6, 7-TETRAHYDROBENZO[B]THIOPHENE-4-CARBOXYLIC ACID 32% (W/V) POLYETHYLENEGLYCOL 4000 100 M SODIUM CITRATE PH 6.2