5I75

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

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	2015-09-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.900
Spacegroup name	C 2 2 21
Unit cell lengths	129.600, 163.410, 140.470
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	82.290 - 3.490
R-factor	0.246
Rwork	0.244
R-free	0.28600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	0.737
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.10_2155: ???))

Data quality characteristics

	Overall
Low resolution limit [Å]	82.290
High resolution limit [Å]	3.490
Rmerge	0.084
Number of reflections	38122
<I/σ(I)>	17.76
Completeness [%]	99.5
Redundancy	11

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, 0.5% 6-aminohexanoic acid