4HKV

Naphthalene 1,2-Dioxygenase bound to benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-01
Detector	ADSC QUANTUM 210
Wavelength(s)	1.000
Spacegroup name	H 3 2
Unit cell lengths	140.102, 140.102, 208.495
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.890 - 1.650
R-factor	0.1678
Rwork	0.166
R-free	0.20240
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	d*TREK (9.1L)
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.890	47.890	1.710
High resolution limit [Å]	1.650	3.550	1.650
Rmerge	0.104	0.051	0.537
Total number of observations		93791	91527
Number of reflections	94230
<I/σ(I)>	9.4	25.4	2.5
Completeness [%]	100.0	99.9	100
Redundancy	9.54	9.48	9.09

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