1J55

The Crystal Structure of Ca+-bound Human S100P Determined at 2.0A Resolution by X-ray

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2001-10-11
Detector	MAR scanner 345 mm plate
Spacegroup name	P 41 21 2
Unit cell lengths	60.827, 60.827, 47.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.000
Rwork	0.214
R-free	0.26700
RMSD bond length	0.019
RMSD bond angle	1.680
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000 *	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.104	0.403
Number of reflections	6442 *	615 *
<I/σ(I)>	14.9
Completeness [%]	100.0 *	100 *
Redundancy	8.9	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.5	291	PEG4000, sodium citrate, calcium chloride, pH 6.5, EVAPORATION, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	50 (mg/ml)
2	1	reservoir	PEG4000	30-34 (%(w/v))
3	1	reservoir	sodium citrate	0.1 (M)	pH6.5
4	1	reservoir		0.5-2.0 (mM)