3GWU

Leucine transporter LeuT in complex with sertraline

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	88.338, 86.850, 81.308
Unit cell angles	90.00, 95.65, 90.00

Refinement procedure

Resolution	47.540 - 2.140
R-factor	0.204
Rwork	0.203
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a65
RMSD bond length	0.007
RMSD bond angle	0.931
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]	47.540	50.000	2.220
High resolution limit [Å]	2.140	4.610	2.140
Rmerge	0.079	0.044	0.300
Number of reflections	31136
<I/σ(I)>	20.729
Completeness [%]	91.2	99.7	63.2
Redundancy	3.4	3.6	2.4

Crystallization Conditions

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