6AJI

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL41XU
Synchrotron site	SPring-8
Beamline	BL41XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-03
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	87.696, 140.598, 141.833
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.812 - 2.900
R-factor	0.2313
Rwork	0.230
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajf
RMSD bond length	0.007
RMSD bond angle	0.987
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	99.852	47.278	3.060
High resolution limit [Å]	2.900	9.170	2.900
Rmerge		0.030	0.700
Rmeas	0.062	0.033	0.759
Rpim	0.025	0.013	0.291
Number of reflections	39501	1387	5682
<I/σ(I)>	15.3	12.2	1.1
Completeness [%]	99.7	98.9	100
Redundancy	6.3	5.6	6.7

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)