6AJF

Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-27
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	86.320, 138.338, 139.950
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.243 - 2.698
R-factor	0.2244
Rwork	0.223
R-free	0.24890
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.009
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	98.385	49.192	2.840
High resolution limit [Å]	2.698	8.530	2.700
Rmerge	0.066	0.041	0.739
Rmeas	0.068	0.043	0.768
Rpim	0.019	0.013	0.207
Number of reflections	46808	1636	6658
<I/σ(I)>	23.2	9.5	1
Completeness [%]	99.8	99.3	99.1
Redundancy	13.3	11.5	13.4

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)