3IQQ

X-ray structure of bovine TRTK12-Ca(2+)-S100B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-03-31
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	32.951, 89.772, 58.860
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.690 - 2.010
R-factor	0.223
Rwork	0.221
R-free	0.26600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.014
RMSD bond angle	1.736
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]	35.690	50.000	2.080
High resolution limit [Å]	2.010	4.330	2.010
Rmerge	0.066	0.051	0.200
Number of reflections	6057
<I/σ(I)>	15.6
Completeness [%]	98.2	96.2	93.1
Redundancy	12.7	10.7	12.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop	6.8	295	26% PEG3350, 7.5mM CaCl2, 100mM Cacodylate buffer, pH 6.8, sitting drop, temperature 295K