5ESS

Crystal Structure of M. tuberculosis MenD bound to Mg2+ and covalent intermediate I (a ThDP and decarboxylated 2-oxoglutarate adduct)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	110
Detector technology	CCD
Collection date	2012-11-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	101.144, 143.551, 174.289
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.726 - 2.200
R-factor	0.1884
Rwork	0.186
R-free	0.22860
RMSD bond length	0.007
RMSD bond angle	0.934
Data scaling software	Aimless (0.1.27)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.730	19.730	2.240
High resolution limit [Å]	2.200	12.050	2.200
Rmerge	0.111	0.022	2.007
Rpim	0.043	0.009	0.773
Total number of observations	965686	4195	47869
Number of reflections	128138
<I/σ(I)>	15.3	67.2	1.2
Completeness [%]	99.4	77.4	99.3
Redundancy	7.5	6.1	7.6
CC(1/2)	0.999	0.999	0.443

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	10% PEG 4K, 20% Glycerol, 0.02M CA, pH 7.5 (MORPHEUS G7) [CA=carboxylic acid mix, buffer=MOPS/HEPES-Na]