4PE4

Crystal Structure of Calcium-loaded S100B bound to SC1475

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-01-25
Detector	PSI PILATUS 6M
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	35.015, 58.087, 47.891
Unit cell angles	90.00, 111.23, 90.00

Refinement procedure

Resolution	35.396 - 2.178
R-factor	0.2133
Rwork	0.209
R-free	0.25140
RMSD bond length	0.013
RMSD bond angle	1.304
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]	35.396	35.396	2.300
High resolution limit [Å]	2.177	6.890	2.180
Rmerge		0.030	0.461
Rmeas	0.061
Rpim	0.033	0.019	0.292
Total number of observations	30768	947	4167
Number of reflections	9152
<I/σ(I)>	11.6	30.8	2.3
Completeness [%]	96.7	95.2	91.7
Redundancy	3.4	3.2	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	295	40% 2-methyl-2,4-pentanediol, 0.1M Bis-Tris, 7.5mM CaCl2, 4mM SC1475