3PCN

STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3,4-DIHYDROXYPHENYLACETATE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	AREA DETECTOR
Collection date	1994-10-11
Detector	SIEMENS
Spacegroup name	I 1 2 1
Unit cell lengths	196.600, 127.500, 134.300
Unit cell angles	90.00, 97.70, 90.00

Refinement procedure

Resolution	6.000 - 2.400
R-factor	0.166 *
Rwork	0.166
Structure solution method	NATIVE MODEL PHASES
RMSD bond length	0.013
RMSD bond angle	0.025
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.500
High resolution limit [Å]	2.400	2.400
Rmerge	0.110 *
Total number of observations	792401 *
Number of reflections	127824
<I/σ(I)>	9.75	1.3
Completeness [%]	97.0	89
Redundancy	6.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.4	4 *	Ohlendorf, D.H., (1994) J.Mol.Biol., 244, 586. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	20-75 (mg/ml)
2	1	drop	ammonium sulfate	1.5-1.8 (M)
3	1	drop	Tris	50 (mM)
4	1	drop	beta-mercaptoethanol	10 (mM)