6O0J

M.tb MenD with ThDP and Inhibitor 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	2016-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 21 21 21
Unit cell lengths	101.553, 143.673, 176.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.789 - 2.350
R-factor	0.2077
Rwork	0.205
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5esu
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.810	48.810	2.390
High resolution limit [Å]	2.350	12.870	2.350
Rmerge	0.280	0.033	4.349
Rmeas	0.290	0.034	4.501
Rpim	0.075	0.010	1.158
Number of reflections	107806	757	5280
<I/σ(I)>	10.7
Completeness [%]	100.0	98.5	100
Redundancy	14.8	11.7	15
CC(1/2)	0.999	0.999	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	MORPH condition, HEPES/MOPS, PEG 4K, CA mix, glycerol,