7DLH

Crystallization of Cationic Peroxidase from Proso Millet and Identification of Its Phosphatase Active Sites

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-02
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.978
Spacegroup name	C 2 2 21
Unit cell lengths	56.298, 112.665, 111.585
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.641 - 1.789
R-factor	0.173
Rwork	0.171
R-free	0.20460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aog
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AutoSol
Refinement software	PHENIX (1.15.2_3472)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.789	4.880	1.800
Rmerge	0.138	0.062	0.486
Rmeas	0.160	0.072	0.561
Rpim	0.078	0.035	0.277
Number of reflections	33291	1778	1607
<I/σ(I)>	3.2
Completeness [%]	98.6	97.5	96.3
Redundancy	3.7	3.6	3.7
CC(1/2)		0.993	0.835

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.1 mol/L Tris-HCl, pH 8.0, 0.2 mol/L MgCl2, and 25%(w/v) PEG3350