5I73

X-ray structure of the ts3 human serotonin transporter complexed with s-citalopram at the central and allosteric sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-08-23
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.978
Spacegroup name	C 2 2 21
Unit cell lengths	129.850, 163.210, 140.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.180 - 3.240
R-factor	0.235
Rwork	0.233
R-free	0.27500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.033
RMSD bond angle	0.814
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((DEV_2000: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.180
High resolution limit [Å]	3.240
Rmerge	0.079
Number of reflections	47403
<I/σ(I)>	14.32
Completeness [%]	99.0
Redundancy	10.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	100 mM Tris pH 8.5, 25-125 mM KCl, 32.5-34% PEG 400