2XB8

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-02-14
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	F 2 3
Unit cell lengths	126.520, 126.520, 126.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.400
R-factor	0.1602
Rwork	0.156
R-free	0.20594
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h0s
RMSD bond length	0.016
RMSD bond angle	1.554
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0072)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.000	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.120	0.380
Number of reflections	6707
<I/σ(I)>	6	2
Completeness [%]	100.0	100
Redundancy	10.9	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		20 MG/ML DEHYDROQUINASE, 0.05 M TRIS-HCL PH 7.5, 1 MM EDTA, 0.2 M SODIUM CHLORIDE, 12.5 MM (2R)-2-PARA-METHOXYBENZYL-3-DEHYDROQUINIC ACID, 5% (V/V) METHANOL, 32% (V/V) 2-METHYL-2,4-PENTANEDIOL, 0.3 M AMMONIUM SULPHATE, 0.1 M HEPES-NAOH PH 7.5