4XNU

X-ray structure of Drosophila dopamine transporter in complex with nisoxetine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-15
Detector	PSI PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	96.901, 133.667, 161.682
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.099 - 2.980
R-factor	0.227
Rwork	0.226
R-free	0.25140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m48
RMSD bond length	0.004
RMSD bond angle	0.846
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.090
High resolution limit [Å]	2.980	6.420	2.980
Rmerge	0.133	0.053
Rmeas	0.137	0.059
Rpim	0.069	0.025	0.705
Total number of observations	223836
Number of reflections	44010
<I/σ(I)>	3.9
Completeness [%]	99.4	97.8	99.1
Redundancy	5.1	5.2	3.8
CC(1/2)		0.995	0.473

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	PEG 350 MME 38%, Glycine 0.1M