3USP

Crystal structure of LeuT in heptyl-beta-D-Selenoglucoside

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	2008-05-20
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	89.697, 86.359, 81.399
Unit cell angles	90.00, 96.15, 90.00

Refinement procedure

Resolution	47.556 - 2.100
R-factor	0.223
Rwork	0.223
R-free	0.23210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2a65
RMSD bond length	0.012
RMSD bond angle	0.578
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7_650))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.080	0.480
Number of reflections	175633
<I/σ(I)>	21	2.6
Completeness [%]	97.4	94.4
Redundancy	5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	0.1M HEPES-NaOH, 18-22% PEG 550 MME, 0.2M NaCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K