2RGI

Crystal structure of Ca2+-free S100A2 at 1.6 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	CCD
Collection date	2005-06-13
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97927
Spacegroup name	P 21 21 21
Unit cell lengths	43.516, 57.820, 59.794
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.280 - 1.600
R-factor	0.188
Rwork	0.186
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MODEL based S100A3 pdb code 1KSO
RMSD bond length	0.014
RMSD bond angle	1.445
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]			1.800
High resolution limit [Å]	1.600	10.000	1.600
Rmerge	0.086	0.023	0.560
Number of reflections	20053	88	5723
<I/σ(I)>	14.59	37.1	3.7
Completeness [%]	97.7	79.3	95.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	293	0.1 M sodium acetate, 10% isopropanol, 35-40% PEG 4000, pH 7.4, VAPOR DIFFUSION, temperature 293K