3GWW

Leucine transporter LeuT in complex with S-fluoxetine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2008-01-01
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0809
Spacegroup name	C 1 2 1
Unit cell lengths	86.353, 86.284, 80.624
Unit cell angles	90.00, 95.16, 90.00

Refinement procedure

Resolution	27.280 - 2.460
R-factor	0.205
Rwork	0.204
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a65
RMSD bond length	0.007
RMSD bond angle	0.949
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.280	50.000	2.550
High resolution limit [Å]	2.460	5.300	2.460
Rmerge	0.063	0.040	0.186
Number of reflections	19665
<I/σ(I)>	24.024
Completeness [%]	90.6	97.9	53.8
Redundancy	3.5	3.6	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7	293	PEG550 MME, NACL, pH 7, vapor diffusion, temperature 293K