1H05

3-DEHYDROQUINATE DEHYDRATASE FROM MYCOBACTERIUM TUBERCULOSIS IN COMPLEX WITH SULPHATE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.6
Synchrotron site	SRS
Beamline	PX9.6
Temperature [K]	100
Detector technology	CCD
Collection date	1999-02-04
Detector	ADSC CCD
Spacegroup name	F 2 3
Unit cell lengths	126.635, 126.635, 126.635
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 1.500
Rwork	0.139
R-free	0.19100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2dhq
RMSD bond length	0.025 *
RMSD bond angle	1.000 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.530
High resolution limit [Å]	1.450 *	1.500
Rmerge	0.039	0.832
Total number of observations	85115 *
Number of reflections	24274
<I/σ(I)>	20.3
Completeness [%]	89.9	32.7
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5		30% MPD, 0.5M AMMONIUM SULPHATE 0.1M HEPES PH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7 (mg/ml)
2	1	reservoir	MPD	30 (%)
3	1	reservoir	ammonium sulfate	0.5 (M)
4	1	reservoir	HEPES	0.1 (M)	pH7.5