4PE7

Crystal Structure of Calcium-loaded S100B bound to SC1982

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	2013-04-25
Detector	ADSC QUANTUM 315
Wavelength(s)	1.1271
Spacegroup name	C 2 2 21
Unit cell lengths	34.638, 90.018, 60.796
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.327 - 1.652
R-factor	0.1767
Rwork	0.173
R-free	0.21440
RMSD bond length	0.013
RMSD bond angle	1.242
Data scaling software	SCALA (3.3.20)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.327	32.327	1.740
High resolution limit [Å]	1.652	5.230	1.652
Rmerge		0.018	0.613
Rmeas	0.051
Rpim	0.023	0.010	0.310
Total number of observations	55035	1780	7875
Number of reflections	11752
<I/σ(I)>	22.7	60.9	2.6
Completeness [%]	99.9	99.7	99.8
Redundancy	4.7	4.2	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	40% 2-methyl-2,4-pentanediol, 0.1M Tris,7.5mM CaCl2, 4mM SC1982