4PE1

Crystal Structure of Calcium-loaded S100B bound to SC124

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	P 1 21 1
Unit cell lengths	34.649, 56.463, 48.269
Unit cell angles	90.00, 110.10, 90.00

Refinement procedure

Resolution	35.347 - 1.576
R-factor	0.2152
Rwork	0.213
R-free	0.25250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.020
RMSD bond angle	1.046
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]	35.347	35.347	1.660
High resolution limit [Å]	1.576	4.980	1.580
Rmerge		0.025	0.325
Rmeas	0.034
Rpim	0.018	0.016	0.229
Total number of observations	83472	2665	9120
Number of reflections	23617
<I/σ(I)>	22.6	51	3.5
Completeness [%]	97.8	98	89.1
Redundancy	3.5	3.4	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	40% 2-methyl-2,4-pentanediol, 0.1M Hepes,7.5mM CaCl2, 4mM SC124