3LLE

X-ray structure of bovine SC0322,Ca(2+)-S100B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-06-02
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.80000
Spacegroup name	P 32 2 1
Unit cell lengths	46.267, 46.267, 172.413
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	57.450 - 1.850
R-factor	0.1973
Rwork	0.196
R-free	0.23140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	2.461
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.055	0.030	0.519
Number of reflections	19198
<I/σ(I)>	11.9
Completeness [%]	99.4	98.4	96
Redundancy	9.6	9.6	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	PEG3350, CaCl2, Li2SO4, Cacodylate buffer, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K