9AZ9

Chloride Sites in Photoactive Yellow Protein (Chloride-Free Reference Structure)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E SUPERBRIGHT
Temperature [K]	293
Detector technology	CCD
Collection date	2012-08-10
Detector	RIGAKU SATURN A200
Wavelength(s)	1.54
Spacegroup name	P 63
Unit cell lengths	66.890, 66.890, 40.930
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	21.890 - 2.000
R-factor	0.1399
Rwork	0.136
R-free	0.17590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.860
Data reduction software	XDS (March 15, 2012)
Data scaling software	XSCALE (March 15, 2012)
Refinement software	PHENIX (1.21_5207)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	21.890	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.022	0.038
Rmeas	0.024
Number of reflections	13465	819
<I/σ(I)>	50
Completeness [%]	97.2	79.1
Redundancy	5.5	5.5
CC(1/2)	1.000	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	2.5 M ammonium sulfate, 1.5 M sodium chloride, 20 mM sodium phosphate, dialyzed against (1) 3.0 M ammonium sulfate, 0.5 M sodium chloride, 20 mM sodium phosphate, then (2) 3.5 M ammonium sulfate, 20 mM sodium phosphate