5JAE

LeuT in the outward-oriented, Na+-free return state, P21 form at pH 6.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-08-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	81.570, 92.080, 92.470
Unit cell angles	90.00, 95.18, 90.00

Refinement procedure

Resolution	46.046 - 2.500
R-factor	0.2234
Rwork	0.223
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3f3a
RMSD bond length	0.004
RMSD bond angle	0.621
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2283: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.300	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	46789
<I/σ(I)>	12.1
Completeness [%]	99.1	98.5
Redundancy	6.9	6.8
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	1 uL + 1uL drop with 500 uL reservoir solution: 100 mM Tris-MES pH 6.5, 75 mM K-Citrate, 24-28% w/w PEG550 MME and 10% (v/v) glycerol; protein buffer: 10 mM Tris-MES pH 6.0, 100 mM KCl, 10% (v/v) glycerol, 40 mM n-octyl-beta-D-glucoside