3GK1

X-ray structure of bovine SBi132,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	34.666, 90.778, 58.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 2.100
R-factor	0.208
Rwork	0.206
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.014
RMSD bond angle	1.828
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]	45.410	45.000	2.180
High resolution limit [Å]	2.100	4.520	2.100
Rmerge	0.042	0.028	0.277
Number of reflections	5585
<I/σ(I)>	37.481
Completeness [%]	97.9	88.5	93.8
Redundancy	6.4	6.2	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