3PCL

STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 2-HYDROXYISONICOTINIC ACID N-OXIDE AND CYANIDE

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	296
Detector technology	AREA DETECTOR
Collection date	1994-05-10
Detector	SIEMENS
Spacegroup name	I 1 2 1
Unit cell lengths	195.700, 128.000, 134.200
Unit cell angles	90.00, 97.80, 90.00

Refinement procedure

Resolution	6.000 - 2.150
R-factor	0.184 *
Rwork	0.184
Structure solution method	NATIVE MODEL PHASES
RMSD bond length	0.018
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	2.270
High resolution limit [Å]	2.150	2.150
Rmerge	0.115 *
Total number of observations	420547 *
Number of reflections	169385
<I/σ(I)>	8.2	1.2
Completeness [%]	94.0	85
Redundancy	2.5	1.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	8.4		1 equiv of NaOH was added to adjust the pH *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	80 (mg/ml)	d
2	1	drop	INO	20 (mM)
3	1	drop		200 (mM)
4	1	reservoir		1 (M)