4P6L

Crystal Structure of the Computationally Designed Transmembrane Metallotransporter 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	2011-08-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115869
Spacegroup name	I 21 3
Unit cell lengths	87.120, 87.120, 87.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.560 - 2.803
R-factor	0.2942
Rwork	0.292
R-free	0.30320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.399
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall
Low resolution limit [Å]	61.600
High resolution limit [Å]	2.800
Number of reflections	2699
<I/σ(I)>	13.5
Completeness [%]	95.5
Redundancy	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	1:1 (vol.) mixture of OG-bound Rocker (1 mM peptide, 1 mM CoSO4, 50 mM OG) and the well solution (360 mM LiCl, 100 mM sodium citrate (pH 5.6), 28 % (w/v) PEG 400, 1.56M 1,2-hexanedediol) inverted above the well solution and incubated at room temperature over 2.5 weeks