4MMD

Crystal structure of LeuBAT (delta6 mutant) in complex with (S)-duloxetine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.2.1
Synchrotron site	ALS
Beamline	8.2.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-12-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	84.409, 92.207, 88.308
Unit cell angles	90.00, 94.09, 90.00

Refinement procedure

Resolution	35.984 - 2.300
R-factor	0.2144
Rwork	0.213
R-free	0.24430
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	1.031
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1402))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.090
Number of reflections	59970
<I/σ(I)>	23.4
Completeness [%]	99.9	99.8
Redundancy	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.4	293	100 mM glycine (pH9.4), 0.1 M Li2SO4, 29%-31% PEG400, VAPOR DIFFUSION, HANGING DROP, temperature 293K