4P6J

Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-bromophenylalanine in Octyl Glucoside

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.919962
Spacegroup name	P 43 21 2
Unit cell lengths	41.450, 41.450, 63.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.789 - 2.800
R-factor	0.2488
Rwork	0.248
R-free	0.27200
RMSD bond length	0.002
RMSD bond angle	0.452
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.800
Number of reflections	2713
<I/σ(I)>	10.6
Completeness [%]	99.9
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1:1 (vol.) mixture of OG-bound Rocker with a para-bromo-phenylalanine at position 2 (Rocker Br-Phe2) (1 mM peptide, 2 mM ZnSO4, 50 mM OG) and the well solution (20 mM Li2SO4, 50 mM sodium citrate (pH 5.6), 21 % (w/v) PEG1000), inverted above the well solution and incubated at room temperature over two weeks