2Y76

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

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	126.430, 126.430, 126.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.500
R-factor	0.16172
Rwork	0.157
R-free	0.21129
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1h0s
RMSD bond length	0.012
RMSD bond angle	1.513
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]	38.000	2.640
High resolution limit [Å]	2.500	2.500
Rmerge	0.120	0.390
Number of reflections	5918
<I/σ(I)>	6.3	2
Completeness [%]	100.0	100
Redundancy	14.5	14.6

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-5-YLMETHOXY)-2-(1-BENZOTHIOPHEN-5- YLMETHYL)-1,4,5-TRIHYDROXY-CYCLOHEX-2-ENE-1-CARBOXYLATE.