3PCH

STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 3-CHLORO-4-HYDROXYBENZOATE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	AREA DETECTOR
Collection date	1994-03-05
Detector	SIEMENS
Spacegroup name	I 1 2 1
Unit cell lengths	195.390, 126.520, 133.330
Unit cell angles	90.00, 97.77, 90.00

Refinement procedure

Resolution	6.000 - 2.050
R-factor	0.167 *
Rwork	0.167
Structure solution method	NATIVE MODEL PHASES
RMSD bond length	0.017
RMSD bond angle	0.030
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.180
High resolution limit [Å]	2.050	2.050
Rmerge	0.069 *
Total number of observations	321914 *
Number of reflections	150935
<I/σ(I)>	11.78	1.4
Completeness [%]	75.0	39
Redundancy	2.1	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	interface diffusion *	8.4	20 *	or hanging drop vapor diffusion *

Crystallization Reagents in Literatures

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