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CATECHOL OXIDASE FROM IPOMOEA BATATAS (SWEET POTATOES)-INHIBITOR COMPLEX WITH PHENYLTHIOUREA (PTU)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1998-04-15
Detector	MACSCIENCE
Spacegroup name	P 1 21 1
Unit cell lengths	45.820, 164.750, 52.160
Unit cell angles	90.00, 97.50, 90.00

Refinement procedure

Resolution	8.000 - 2.700
R-factor	0.181
Rwork	0.181
R-free	0.27300
Structure solution method	MIR
RMSD bond length	0.014
RMSD bond angle	1.980
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASES
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.800
High resolution limit [Å]	2.700	2.700
Rmerge	0.099 *	0.167 *
Total number of observations	53694 *
Number of reflections	19405
<I/σ(I)>	10.6
Completeness [%]	95.0	88.9
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	4 *	CRYSTALS WERE GROWN AT 277K FROM SOLUTIONS CONTAINING 14 MG/ML PROTEIN, 120 MG/ML PEG6000, 500 MM NACL, 50 MM HEPES, PH 7.0 EQUILIBRATED AGAINST A SOLUTION CONTAINING 200 MG/ML PEG6000., VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	PEG6000	120 (mg/ml)
3	1	drop		500 (mM)
4	1	drop	HEPES	50 (mM)
5	1	reservoir	PEG6000	200 (mg/ml)