4DIR

2.6 Angstrom X-ray structure of human CA(2+)-S100A5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-01-03
Detector	PSI PILATUS 6M
Wavelength(s)	2.0
Spacegroup name	P 41
Unit cell lengths	52.692, 52.692, 67.012
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.690 - 2.600
R-factor	0.24501
Rwork	0.243
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.723
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.690	2.665
High resolution limit [Å]	2.600	2.600
Number of reflections	5442
Completeness [%]	99.5	100
Redundancy	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	295	14% PEG 3350, 7.5mM CaCl2, 0.2M Potassium thiocyanate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K