7C2M

Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with NITD-349

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NFPSS BEAMLINE BL19U1
Synchrotron site	NFPSS
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-11-21
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	87.243, 143.625, 143.198
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.400 - 3.100
R-factor	0.2548
Rwork	0.253
R-free	0.28130
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajh
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.400	45.400	3.180
High resolution limit [Å]	3.100	13.850	3.100
Rmerge	0.116	0.025	1.772
Rmeas	0.121	0.027	1.849
Number of reflections	33226	425	2408
<I/σ(I)>	17.24	69.48	1.53
Completeness [%]	99.0	96.8	97.9
Redundancy	13.159	10.461	12.308
CC(1/2)	1.000	1.000	0.657

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	6.5	293	15% (v/v) polyethylene glycol monomethyl ether 350 (PEGMME 350), 50 mM ADA (N-(2-Acetamido) iminodiacetic acid) (pH 6.5) and 10% (v/v) polyethylene glycol 2000 (PEG2000), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K