4HM2

Naphthalene 1,2-Dioxygenase bound to ethylphenylsulfide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-01
Detector	NOIR-1
Wavelength(s)	1.04
Spacegroup name	H 3 2
Unit cell lengths	140.036, 140.036, 208.288
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.848 - 1.600
R-factor	0.1451
Rwork	0.143
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.128
Data reduction software	d*TREK (9.2LDz)
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.300	49.300	1.310
High resolution limit [Å]	1.260	2.720	1.260
Rmerge	0.064	0.034	0.503
Total number of observations		78744	1517
Number of reflections	150873
<I/σ(I)>	10.6	27.2	1
Completeness [%]	72.5	97.5	6.8
Redundancy	3.02	3.75	1.07

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5	279.15	1.9-2.2 M AMMONIUM SULFATE, 4-6%, DIOXANE, 0.1 M MES, pH 5.0 , VAPOR DIFFUSION, temperature 279.15K
1	VAPOR DIFFUSION	5	279.15	1.9-2.2 M AMMONIUM SULFATE, 4-6%, DIOXANE, 0.1 M MES, pH 5.0 , VAPOR DIFFUSION, temperature 279.15K