5ESD

Crystal Structure of M. tuberculosis MenD bound to ThDP and Mn2+

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	2011-11-10
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.95369
Spacegroup name	P 21 21 21
Unit cell lengths	98.625, 138.657, 165.386
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.811 - 2.250
R-factor	0.2117
Rwork	0.210
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.802
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]	19.811	19.810	2.290
High resolution limit [Å]	2.250	12.320	2.250
Rmerge	0.430	0.045	6.410
Rpim	0.066	0.007	1.054
Total number of observations	4650184	21820	197267
Number of reflections	107885
<I/σ(I)>	14.7	83.8	1.1
Completeness [%]	99.8	76.8	100
Redundancy	43.1	38.1	37.4
CC(1/2)	0.997	1.000	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	8% PEG 6000, 0.1M HEPES pH 7.5