5ESO

Crystal Structure of M. tuberculosis MenD with ThDP, Mg2+ and Isochorismate bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	110
Detector technology	CCD
Collection date	2013-10-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	101.444, 139.592, 181.768
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.810 - 2.050
R-factor	0.193
Rwork	0.192
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.725
Data scaling software	Aimless (0.2.8)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.810	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.118	2.616
Number of reflections	161660
<I/σ(I)>	17.5	1.2
Completeness [%]	99.9	100
Redundancy	14.2	14.3

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]