6O04

M.tb MenD IntII bound 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	2016-12-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.953700
Spacegroup name	P 21 21 21
Unit cell lengths	100.798, 143.314, 173.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.401 - 2.500
R-factor	0.2045
Rwork	0.203
R-free	0.24040
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]	48.460	48.460	2.540
High resolution limit [Å]	2.500	13.460	2.500
Rmerge	0.361	0.042	3.235
Rmeas	0.380	0.045	3.405
Rpim	0.117	0.015	1.052
Number of reflections	87576	641	4420
<I/σ(I)>	7.9
Completeness [%]	100.0	98.2	100
Redundancy	10.4	8.2	10.5
CC(1/2)	0.987	0.999	0.301

Crystallization Conditions

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