6M38

X-ray structure of a Drosophila dopamine transporter with subsiteB mutations (D121G/S426M) in S-duloxetine bound form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	97.288, 140.641, 167.818
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.640 - 3.001
R-factor	0.2165
Rwork	0.215
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4xnx
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.644	48.640	3.110
High resolution limit [Å]	3.000	11.620	3.000
Rmerge	0.111	0.039	1.394
Rmeas	0.119	0.043	1.500
Rpim	0.044	0.018	0.547
Total number of observations		5647	32508
Number of reflections	46777	918	4463
<I/σ(I)>	12.5	35.1	1.6
Completeness [%]	99.8	98.9	98.7
Redundancy	7.3	6.2	7.3
CC(1/2)	0.998	0.998	0.604

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277	0.1M MOPS pH 7.0, 30% PEG 600