3GK2

X-ray structure of bovine SBi279,Ca(2+)-S100B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	34.224, 91.158, 58.649
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.600 - 1.984
R-factor	0.229
Rwork	0.227
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.006
RMSD bond angle	1.525
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.600	45.000	2.070
High resolution limit [Å]	1.984	4.310	1.984
Rmerge	0.049	0.032	0.233
Number of reflections	6299
<I/σ(I)>	27.849
Completeness [%]	95.4	88.3	77.2
Redundancy	6.3	6.4	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	28% PEG3350, 7.5mM CaCl2, 100mM Cacodylate buffer, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K