1Q51

Crystal Structure of Mycobacterium tuberculosis MenB in Complex with Acetoacetyl-Coenzyme A, a Key Enzyme in Vitamin K2 Biosynthesis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2002-11-02
Detector	ADSC QUANTUM 4
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	90.401, 139.389, 142.041
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.20369
Rwork	0.202
R-free	0.24300 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dub
RMSD bond length	0.015
RMSD bond angle	1.500 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CCP4
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.300
Rmerge	0.116 *	0.551 *
Total number of observations	503676 *
Number of reflections	146353
Completeness [%]	99.7 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	dioxane, ammonium sulfate, MES, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	dioxane	0.5-2 (%)
2	1	reservoir	ammonium sulfate	1.2-1.3 (M)
3	1	reservoir	MES	0.1 (M)	pH6.5