3IQO

1.5 angstrom X-ray structure of bovine 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	2009-02-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	89.637, 35.044, 58.113
Unit cell angles	90.00, 92.62, 90.00

Refinement procedure

Resolution	32.630 - 1.500
R-factor	0.202
Rwork	0.200
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.015
RMSD bond angle	1.333
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]	32.630	50.000	1.550
High resolution limit [Å]	1.500	3.230	1.500
Rmerge	0.061	0.040	0.247
Number of reflections	26110
<I/σ(I)>	20.1
Completeness [%]	89.4	64.9	72.7
Redundancy	2.6	2.5	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop	6.3	295	25% PEG3350, 7.5mM CaCl2, 100mM Cacodylate buffer, pH 6.3, sitting drop, temperature 295K