4HM6

Naphthalene 1,2-Dioxygenase bound to phenetole

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	139.827, 139.827, 208.205
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.982 - 1.499
R-factor	0.154
Rwork	0.152
R-free	0.18820
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.154
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]	15.980	15.980	1.550
High resolution limit [Å]	1.500	3.220	1.500
Rmerge	0.088	0.048	0.591
Total number of observations		103332	54850
Number of reflections	122798
<I/σ(I)>	10.5	29.2	2.8
Completeness [%]	98.5	99.8	87.3
Redundancy	7.59	7.97	5.07

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