2DHQ

3-DEHYDROQUINATE DEHYDRATASE FROM MYCOBACTERIUM TUBERCULOSIS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX9.5
Synchrotron site	SRS
Beamline	PX9.5
Temperature [K]	287
Detector technology	AREA DETECTOR
Detector	MARRESEARCH
Spacegroup name	F 2 3
Unit cell lengths	127.680, 127.680, 127.680
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.147 *
Rwork	0.147
R-free	0.19600
Structure solution method	MIRAS
RMSD bond length	0.014
RMSD bond angle	0.033
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.110
High resolution limit [Å]	2.000	2.000
Rmerge	0.062	0.102
Total number of observations	37418 *
Number of reflections	11412
<I/σ(I)>	7.44	7
Completeness [%]	97.4	94.6
Redundancy	3.3	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.16 *		Gourley, D.G., (1994) Nature Struct. Biol., 241, 488. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	Tris-HCl	100 (mM)
3	1	reservoir	PEG6000	6 (%)
4	1	reservoir	Tris-HCl	100 (mM)