7MOI

Crystal Structure of Arabidopsis thaliana Plant and Fungi Atypical Dual Specificity Phosphatase 1(AtPFA-DSP1 ) Cys150Ser in complex with Phenyl Phosphate

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	2018-03-22
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1
Spacegroup name	P 21 3
Unit cell lengths	124.725, 124.725, 124.725
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.630 - 1.800
R-factor	0.1247
Rwork	0.123
R-free	0.14880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.006
RMSD bond angle	1.386
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	1.830
High resolution limit [Å]	1.800	1.800
Rmeas	0.040	0.931
Number of reflections	59714	2944
<I/σ(I)>	49.6	2.5
Completeness [%]	99.9	99.7
Redundancy	6.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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 10 mM phenyl phosphate for 4 days.