6O0N

M.tb MenD with Inhibitor

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	2016-02-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 21 21 21
Unit cell lengths	102.177, 143.231, 184.693
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.119 - 3.030
R-factor	0.219
Rwork	0.217
R-free	0.25650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ery
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.120	48.120	3.120
High resolution limit [Å]	3.030	12.490	3.030
Rmerge	0.316	0.049	4.555
Rmeas	0.327	0.052	4.713
Rpim	0.084	0.015	1.207
Total number of observations	797300
Number of reflections	53451	863	4568
<I/σ(I)>	10
Completeness [%]	100.0	98.4	100
Redundancy	14.9	11.9	15.2
CC(1/2)	0.996	0.999	0.314

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	Morpheus condition. MOPS/HEPES pH 7.5, PEG 4K, CA mix, glycerol