4HM0

Naphthalene 1,2-Dioxygenase bound to indole-3-acetate

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	2005-07-01
Detector	NOIR-1
Wavelength(s)	1.000
Spacegroup name	H 3 2
Unit cell lengths	140.682, 140.682, 207.829
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.610 - 1.800
R-factor	0.2158
Rwork	0.214
R-free	0.25380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.230
Data reduction software	d*TREK (9.4LDz)
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.610	40.610	1.860
High resolution limit [Å]	1.800	3.880	1.800
Rmerge	0.137	0.113	0.493
Total number of observations		49488	31207
Number of reflections	66787
<I/σ(I)>	7.1	18.8	2
Completeness [%]	91.3	93.8	91.5
Redundancy	5	6.77	4.71

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