7MOF

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-12-07
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 3
Unit cell lengths	124.896, 124.896, 124.896
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.530 - 1.950
R-factor	0.1117
Rwork	0.110
R-free	0.15260
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	2.134
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	1.980
High resolution limit [Å]	1.950	1.950
Rmeas	0.065	0.804
Number of reflections	47561	2387
<I/σ(I)>	33	3.1
Completeness [%]	100.0
Redundancy	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.4 M NaCl, 100 mM HEPES pH7.2, 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 2.5 mM 6-InsP7 for 6 days.