6O0G

M.tb MenD bound to Intermediate I and 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	100.674, 143.452, 172.741
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.327 - 2.400
R-factor	0.1949
Rwork	0.193
R-free	0.24090
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]	48.390	48.390	2.440
High resolution limit [Å]	2.400	13.150	2.400
Rmerge	0.284	0.034	3.150
Rmeas	0.294	0.036	3.269
Rpim	0.076	0.010	0.866
Number of reflections	98344	689	4785
<I/σ(I)>	11.6
Completeness [%]	100.0	98.3	99.9
Redundancy	14.8	11.8	14
CC(1/2)	0.996	1.000	0.348

Crystallization Conditions

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