5ER4

Crystal Structure of Calcium-loaded S100B bound to SC0025

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2013-02-04
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	C 2 2 21
Unit cell lengths	34.910, 89.240, 60.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.511 - 1.813
R-factor	0.1853
Rwork	0.181
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.010
RMSD bond angle	0.954
Data reduction software	HKL-2000
Data scaling software	Aimless (0.1.24)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.860	35.860	1.850
High resolution limit [Å]	1.810	9.070	1.810
Rmerge	0.064	0.041	0.134
Rpim	0.033	0.022	0.067
Total number of observations	44341	337	2477
Number of reflections	8890
<I/σ(I)>	14.9	23.6	4.8
Completeness [%]	99.9	96.6	98.3
Redundancy	5	3.9	4.8
CC(1/2)	0.996	0.997	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	25% polyethylene glycol monomethyl ether 550; 0.1M Hepes, pH8.0; 5% Glycerol; 7.5mM CaCl2