4FOF

Crystal Structure of the blue-light absorbing form of the Thermosynechococcus elongatus PixJ GAF-domain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-12-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.1271
Spacegroup name	H 3 2
Unit cell lengths	104.232, 104.232, 115.314
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.591 - 2.416
R-factor	0.1846
Rwork	0.179
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.845
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	RESOLVE (2.15)
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.416	6.650	2.450
Rmerge	0.107	0.065	0.872
Number of reflections	9427
<I/σ(I)>	10.1
Completeness [%]	100.0	99.4	100
Redundancy	10.5	10	10

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.8	293	50 mM NaCl, 0.3 mM tris(2-carboxyethyl)phosphine, 10 mM HEPES-NaOH (pH 7.8), 20% polyethylene glycol 3350, 200 mM sodium formate, 40 mM glycine, VAPOR DIFFUSION, SITTING DROP, temperature 293K