5D7F

X-ray structure of Ca(2+)-S100B with human RAGE-derived W72 peptide

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	2012-11-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	35.089, 59.824, 47.563
Unit cell angles	90.00, 111.65, 90.00

Refinement procedure

Resolution	44.200 - 1.300
R-factor	0.1583
Rwork	0.157
R-free	0.18320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2h61
RMSD bond length	0.014
RMSD bond angle	1.671
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	44.200
High resolution limit [Å]	1.170
Number of reflections	58236
<I/σ(I)>	23.2
Completeness [%]	97.9
Redundancy	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	100mM Na cacodylate pH 6.8, 22% w/v PEG 3350, 5mM CaCl2