2Y77

Structure of Mycobacterium tuberculosis type II dehydroquinase complexed with (1R,4S,5R)-3-(benzo(b)thiophen-2-ylmethoxy)-1,4,5- trihydroxy-2-(thiophen-2-ylmethyl)cyclohex-2-enecarboxylate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-20
Detector	ADSC QUANTUM 210r
Spacegroup name	F 2 3
Unit cell lengths	125.800, 125.800, 125.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.16244
Rwork	0.161
R-free	0.18388
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h0s
RMSD bond length	0.014
RMSD bond angle	1.539
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.500	1.480
High resolution limit [Å]	1.400	1.400
Rmerge	0.060	0.400
Number of reflections	30571
<I/σ(I)>	7.5	2
Completeness [%]	94.3	64.9
Redundancy	7.5	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		7.5		33% (V/V) 2-METHYL-2, 4-PENTANEDIOL, 0.3 M AMMONIUM SULPHATE, 0.1 M HEPES-NAOH PH 7.5 50 MM TRIS-HCL PH 7.5, 1 MM 2-MERCAPTOETHANOL, 1 MM EDTA, 200 MM SODIUM CHLORIDE, 12.5 MM SODIUM (1R,4S,5R)- 3-(1-BENZOTHIOPHEN-2-YLMETHOXY)-1,4,5-TRIHYDROXY-2-(THIOPHEN- 2-YLMETHYL) CYCLOHEX-2-ENE-1-CARBOXYLATE.