4PDZ

Crystal Structure of Calcium-loaded S100B bound to SBi4172

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-14
Detector	PSI PILATUS 6M
Wavelength(s)	0.97920
Spacegroup name	P 1 21 1
Unit cell lengths	34.988, 57.119, 47.998
Unit cell angles	90.00, 110.97, 90.00

Refinement procedure

Resolution	35.260 - 1.730
R-factor	0.23
Rwork	0.228
R-free	0.26790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mho
RMSD bond length	0.024
RMSD bond angle	1.372
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]	35.260	35.260	1.820
High resolution limit [Å]	1.730	5.470	1.730
Rmerge		0.026	0.452
Rmeas	0.046
Rpim	0.025	0.018	0.296
Total number of observations	55396	1892	8136
Number of reflections	17118
<I/σ(I)>	13.8	35.2	2.4
Completeness [%]	92.6	94.1	94.2
Redundancy	3.2	3.2	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	20% 2-methyl-2,4-pentanediol, 0.1M Hepes, 7.5mM CaCl2