3DDL

Crystallographic Structure of Xanthorhodopsin, a Light-Driven Ion Pump with Dual Chromophore

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-12-12
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	52.740, 59.490, 59.720
Unit cell angles	76.35, 74.93, 64.08

Refinement procedure

Resolution	45.100 - 1.900
Rwork	0.247
R-free	0.26500
RMSD bond length	0.012
RMSD bond angle	1.349
Data reduction software	d*TREK
Data scaling software	d*TREK (9.7L)
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.100	45.100	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.057	0.037	0.485
Total number of observations		16948	15012
Number of reflections	46289
<I/σ(I)>	8.4	21.9	1.5
Completeness [%]	94.1	92.5	85.5
Redundancy	3.6	3.68	3.53

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	5mg/ml xanthorhodopsin in 30mM phosphate pH 5.6, 1mM Na azide was solubilized in 1/3 volume of 16.7% dimyristoyl phoshatidylcholine in 20% nonyl maltoside. Crystals grew in 2.5-3M Na phosphate, pH 5.6, 2.5 mM Na azide after 3-4 months, VAPOR DIFFUSION, SITTING DROP, temperature 295K