5DKQ

Crystal Structure of Calcium-loaded S100B bound to SBi4214

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	2013-12-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.127092
Spacegroup name	P 41 21 2
Unit cell lengths	63.485, 63.485, 48.275
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.427 - 1.591
R-factor	0.2066
Rwork	0.204
R-free	0.22980
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.006
RMSD bond angle	0.971
Data scaling software	Aimless (0.1.26)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.430	38.430	1.620
High resolution limit [Å]	1.590	8.710	1.590
Rmerge	0.049	0.030	1.414
Rpim	0.020	0.015	0.609
Total number of observations	97324	532	4162
Number of reflections	13794
<I/σ(I)>	23.3	65	1.5
Completeness [%]	99.9	96.1	99.3
Redundancy	7.1	4.9	6.3
CC(1/2)	0.999	0.997	0.517

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	25% Peg 3,350; 0.1M Bis-Tris, pH 7.5; 7.5mM CaCl2; 5% glycerol