3PCM

STRUCTURE OF PROTOCATECHUATE 3,4-DIOXYGENASE COMPLEXED WITH 6-HYDROXYNICOTINIC 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	196.100, 127.300, 134.500
Unit cell angles	90.00, 97.70, 90.00

Refinement procedure

Resolution	6.000 - 2.250
R-factor	0.18 *
Rwork	0.180
Structure solution method	NATIVE MODEL PHASES
RMSD bond length	0.014
RMSD bond angle	0.027
Data reduction software	XENGEN
Data scaling software	XENGEN
Refinement software	PROLSQ

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	2.380
High resolution limit [Å]	2.250	2.250
Rmerge	0.092 *
Total number of observations	341076 *
Number of reflections	144344
<I/σ(I)>	8.41	1.2
Completeness [%]	88.0	83
Redundancy	2.4	1.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	8.4		pH 8.4

Crystallization Reagents in Literatures

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