4P6K

Crystal Structure of the Computationally Designed Transmembrane Metallotransporter with 4-bromophenylalanine in Lipidic Cubic Phase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91980
Spacegroup name	I 41 2 2
Unit cell lengths	46.870, 46.870, 60.603
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.076 - 2.704
R-factor	0.296
Rwork	0.295
R-free	0.30450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	25-residue-long idealized helix
RMSD bond length	0.003
RMSD bond angle	0.386
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	2.700
Number of reflections	1601
<I/σ(I)>	2
Completeness [%]	89.4
Redundancy	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		298	100 nl boluses containing monoolein-bound Rocker Br-Phe2 (4 mM peptide, 60% (vol) monoolein, 6 mM ZnSO4) immersed in 1 ?l of precipitation buffer (0.05 M Li2SO4, 0.1 M tricine (pH 7.4), 7 % (w/v) PEG 3000) incubated in 0.1-mm-deep wells at room temperature over a month