7MOE

Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1)Cys150Ser in complex with 5-diphosphoinositol 1,2,3,4,6-pentakisphosphate (5-InsP7)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 3
Unit cell lengths	124.602, 124.602, 124.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.570 - 1.700
R-factor	0.1216
Rwork	0.120
R-free	0.14920
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	1.626
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.700	1.700
Rmeas	0.065	0.955
Number of reflections	70833	3566
<I/σ(I)>	31.3
Completeness [%]	100.0	100
Redundancy	7.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	298	0.4 M NaCl, 100 mM HEPES pH 7.2, 50 mM beta-mercaptoethanol at 298K (3 ul of 5.5 mg/ml protein plus 1 ul of well buffer in the crystallization drop). The formed crystal was soaked in 30% PEG400, 13mM MgCl2, 33mM NaF, 50 mM beta-mercaptoethanol, 66 mM HEPES, pH 7.2, and 5 mM 5-InsP7 for 1 day.