4HM1

Naphthalene 1,2-Dioxygenase bound to 1-indanone

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	139.935, 139.935, 208.238
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.986 - 1.500
R-factor	0.151
Rwork	0.149
R-free	0.19010
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.205
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]	15.990	15.990	1.550
High resolution limit [Å]	1.500	3.220	1.500
Rmerge	0.062	0.027	0.392
Total number of observations		47245	26772
Number of reflections	123676
<I/σ(I)>	12.2	34.9	2.7
Completeness [%]	99.3	98.4	95.3
Redundancy	3.48	3.72	2.26

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