7C2N

Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SPIRO

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	2018-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	86.490, 140.386, 145.229
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.540 - 2.820
R-factor	0.2343
Rwork	0.232
R-free	0.27340
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]	44.540	44.540	2.890
High resolution limit [Å]	2.820	12.600	2.820
Rmerge	0.077	0.024	1.300
Rmeas	0.085	0.029	1.434
Total number of observations	234546
Number of reflections	43256	537	3053
<I/σ(I)>	15.18	46.51	1.38
Completeness [%]	99.4	95.6	95.5
Redundancy	5.422	4.685	5.444
CC(1/2)	0.999	0.998	0.624

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 12.5% (v/v) polyethylene glycol 2000 (PEG2000), protein concentration 5mg/ml, VAPOR DIFFUSION, HANGING DROP, temperature 293K