6AJH

Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with AU1235

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-06-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	86.967, 141.167, 144.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.484 - 2.818
R-factor	0.2205
Rwork	0.219
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajf
RMSD bond length	0.004
RMSD bond angle	1.039
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.900
High resolution limit [Å]	2.800	6.030	2.800
Rmerge	0.095	0.031	0.956
Rmeas	0.096	0.034
Rpim	0.042	0.014	0.433
Number of reflections	43073	4542	4213
<I/σ(I)>	7.7
Completeness [%]	99.7	99.2	99.4
Redundancy	5.9	5.8	5.7
CC(1/2)		0.999	0.686

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), 7.5%-17.5% (v/v) polyethylene glycol 2000 (PEG 2000)