3GK4

X-ray structure of bovine SBi523,Ca(2+)-S100B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-04-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	C 2 2 21
Unit cell lengths	34.459, 89.532, 59.234
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.770 - 1.900
R-factor	0.21
Rwork	0.209
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.015
RMSD bond angle	1.620
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.970
High resolution limit [Å]	1.900	4.090	1.900
Rmerge	0.037	0.024	0.273
Number of reflections	7056
<I/σ(I)>	44.176
Completeness [%]	93.6	95.8	64.8
Redundancy	6.3	6.5	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	35% PEGMME550, 7.5mM CaCl2, 100mM Bis-Tris buffer, 2.5% Glycerol, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K