5DKR

Crystal Structure of Calcium-loaded S100B bound to SBi29

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 21 21 21
Unit cell lengths	46.745, 47.443, 90.343
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.298 - 1.742
R-factor	0.2094
Rwork	0.205
R-free	0.24690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.013
RMSD bond angle	1.217
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]	33.300	33.300	1.770
High resolution limit [Å]	1.740	9.050	1.740
Rmerge	0.059	0.053	0.807
Rpim	0.033	0.034	0.477
Total number of observations	82661	606	3111
Number of reflections	20972
<I/σ(I)>	11.8	27.3	1.2
Completeness [%]	98.7	94.2	83.4
Redundancy	3.9	3.4	3.3
CC(1/2)	0.997	0.991	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	40% 2-methyl-2,4-pentanediol; 0.1M Hepes, pH 7.0, 7.5mM CaCl2