8FT5

Crystal structure of LeuT soaked with Crown-5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	2.479
Spacegroup name	C 1 2 1
Unit cell lengths	86.442, 87.383, 80.798
Unit cell angles	90.00, 95.06, 90.00

Refinement procedure

Resolution	39.440 - 3.800
R-factor	0.2753
Rwork	0.271
R-free	0.31270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gjd
RMSD bond length	0.002
RMSD bond angle	0.497
Data reduction software	DIALS (v1-1545)
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.440	3.936
High resolution limit [Å]	3.800	3.800
Number of reflections	7654	594
<I/σ(I)>	2.3
Completeness [%]	98.5
Redundancy	3.3
CC(1/2)	0.982	0.535

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M HEPES, pH 7.0, 100 mM sodium chloride, 20-25% PEG550 MME