8FJ8

Crystal structure of Mn(2+),Ca(2+)-S100B

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	105
Detector technology	IMAGE PLATE
Collection date	2013-11-15
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.8843
Spacegroup name	C 2 2 21
Unit cell lengths	34.598, 90.602, 58.087
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.300 - 2.170
R-factor	0.2042
Rwork	0.201
R-free	0.25690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.988
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.090	2.240
High resolution limit [Å]	2.170	2.170
Rmerge	0.036	0.598
Number of reflections	5043	1953
<I/σ(I)>	23.6
Completeness [%]	98.6
Redundancy	5.8
CC(1/2)	0.999	0.703

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293.15	29% PEG MME 550, 100mM Cacodylate pH 6.9, 7.5mM CaCl2