1O7G

NAPHTHALENE 1,2-DIOXYGENASE WITH NAPHTHALENE BOUND IN THE ACTIVE SITE.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	H 3 2
Unit cell lengths	139.670, 139.670, 208.109
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.700
Rwork	0.163
R-free	0.18700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1eg9
RMSD bond length	0.019
RMSD bond angle	1.811
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.0.36)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.057 *	0.193 *
Total number of observations	450209 *
Number of reflections	82025
<I/σ(I)>	11.3
Completeness [%]	95.9	95.7 *
Redundancy	5.49

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6	8 *	Carredano, E., (2000) J. Mol. Biol., 296, 701. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	reservoir	ammonium sulfate	2 (M)
3	1	reservoir	dioxane	2-3 (%)
4	1	reservoir	MES	50 (mM)