6AJG

Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with SQ109

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-01-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	87.009, 143.536, 143.612
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.375 - 2.604
R-factor	0.218
Rwork	0.216
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajf
RMSD bond length	0.005
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.522	29.375	2.750
High resolution limit [Å]	2.604	8.240	2.604
Rmerge		0.023	0.709
Rmeas	0.053	0.027	0.806
Rpim	0.024	0.012	0.376
Number of reflections	54850	1754	7805
<I/σ(I)>	16.6	19.1	1.1
Completeness [%]	98.7	93.1	96.7
Redundancy	4.4	4.1	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289	10%-20% (v/v) polyethylene glycol monomethyl ether 350 (PEGMME 350), 50 mM ADA (N-(2-Acetamido) iminodiacetic acid) (pH 6.0-7.0) and 7.5%-17.5% (v/v) polyethylene glycol 2000 (PEG2000)