1V1F

Structure of the Arabidopsis thaliana SOS3 complexed with Calcium(II) and Manganese(II) ions

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM16
Synchrotron site	ESRF
Beamline	BM16
Temperature [K]	100
Collection date	2003-10-15
Spacegroup name	I 41
Unit cell lengths	91.900, 91.900, 85.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 3.000
R-factor	0.238
Rwork	0.237
R-free	0.26200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	SOS3 CA(II) COMPLEX PDB ENTRY 1V1G
RMSD bond length	0.016
RMSD bond angle	1.926
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	CCP4
Refinement software	REFMAC (5.1.24)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	3.160
High resolution limit [Å]	3.000	3.000
Rmerge	0.086	0.510
Number of reflections	7041
<I/σ(I)>	4.5	1.5
Completeness [%]	97.7	97.7
Redundancy	4.5	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.8		PRIOR TO CRYSTALLIZATION THE PROTEIN WAS PREINCUBATED WITH 3.8 MM CACL2 PLUS 3.8 MM MNCL2 TO REACH A FINAL PROTEIN CONCENTRATION OF 10 MG/ML AND A PROTEIN:METAL ION RATIO 1:10:10. CRYSTALLIZATION EXPERIMENTS WERE CARRIED OUT AT ROOM TEMPERATURE. CRYSTALS WERE GROWN USING VAPOUR DIFFUSION TECHNIQUES FROM DROPS CONTAINING SOS3-CA-MN, RESERVOIR SOLUTIONS (24%(W/V) METHYL-PENTANEDIOL, 16%(W/V) POLYETHYLENE GLYCOL 4000 AND 0.1 NA-CITRATE PH 4.8) AND NAI 1M IN A RATIO 2:1:0.75