4HM8

Naphthalene 1,2-Dioxygenase bound to thioanisole

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	140.236, 140.236, 208.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.988 - 1.300
R-factor	0.1707
Rwork	0.170
R-free	0.19360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.173
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]	14.990	14.990	1.350
High resolution limit [Å]	1.300	2.800	1.300
Rmerge	0.083	0.035	0.529
Total number of observations		85224	45699
Number of reflections	190595
<I/σ(I)>	8.1	25.6	1.6
Completeness [%]	99.4	99.3	95.6
Redundancy	3.99	4.32	2.51

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