4PE0

Crystal Structure of Calcium-loaded S100B bound to SBi4434

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	2013-03-10
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 1 21 1
Unit cell lengths	35.180, 56.270, 48.050
Unit cell angles	90.00, 108.79, 90.00

Refinement procedure

Resolution	14.641 - 1.080
R-factor	0.1923
Rwork	0.192
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.015
RMSD bond angle	1.133
Data scaling software	Aimless (0.1.26)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	21.690	21.690	1.100
High resolution limit [Å]	1.080	5.900	1.080
Rmerge	0.071	0.083	0.402
Rpim	0.046	0.053	0.253
Total number of observations	244228	296	12126
Number of reflections	70592
<I/σ(I)>	9	15.1	3
Completeness [%]	92.2	19.7	93
Redundancy	3.5	2.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	40% 2-methyl-2,4-pentanediol, 0.1M Cacodylate, 7.5mM CaCl2, 4mM SBi4434