7DIX

Crystal structure of LeuT in lipidic cubic phase at pH 5

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	2019-10-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	74.162, 115.070, 80.819
Unit cell angles	90.00, 102.89, 90.00

Refinement procedure

Resolution	41.660 - 3.490
R-factor	0.2226
Rwork	0.221
R-free	0.25020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2A65 and 3TT1
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.463	46.463	3.550
High resolution limit [Å]	3.490	9.447	3.490
Rmerge	0.150	0.029	0.647
Rmeas	0.180	0.035	0.777
Rpim	0.100	0.020	0.426
Total number of observations	48779	2409	2475
Number of reflections	16453	817	817
<I/σ(I)>	7.3	22	2
Completeness [%]	97.2	93.3	98.6
Redundancy	3	2.9	3
CC(1/2)	0.992	0.999	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293.15	0.1 M NaCl, 0.1 M Na+-HEPES pH 7.0, 32% (v/v) PEG 350 MME, 10 mM TCEP-HCl unbuffered and 1 mM L-SeMet (the final solution at pH ~5.0)