6AJJ

Crystal structure of mycolic acid transporter MmpL3 from Mycobacterium smegmatis complexed with ICA38

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	2018-06-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97891
Spacegroup name	P 21 21 21
Unit cell lengths	87.386, 139.731, 140.713
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.466 - 2.794
R-factor	0.2198
Rwork	0.218
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6ajf
RMSD bond length	0.006
RMSD bond angle	0.918
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]	50.000	50.000	2.850
High resolution limit [Å]	2.794	7.590	2.800
Rmerge	0.079	0.034	0.962
Rmeas	0.082	0.036	1.000
Rpim	0.023	0.010	0.271
Number of reflections	43398	2364	2130
<I/σ(I)>	4.6
Completeness [%]	100.0	99.7	100
Redundancy	13.1	11.5	13.3
CC(1/2)		0.999	0.900

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)