3RM1

1.24 Angstrom X-ray structure of bovine TRTK12-Ca(2+)-S100B D63N

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	2010-01-01
Detector	ADSC QUANTUM 315r
Spacegroup name	C 2 2 21
Unit cell lengths	35.007, 89.251, 59.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.630 - 1.240
R-factor	0.2048
Rwork	0.204
R-free	0.22320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3iqq
RMSD bond length	0.013
RMSD bond angle	1.393
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.280
High resolution limit [Å]	1.240	2.670	1.240
Rmerge	0.085	0.061	0.559
Number of reflections	26591
<I/σ(I)>	10.2
Completeness [%]	98.7	89.1	99.5
Redundancy	6.9	5.9	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SITTING DROP	6.875	295	22% PEG3350, 7.5 mM calcium chloride, 100 mM cacodylate, pH 6.875, SITTING DROP, temperature 295K