4HM3

Naphthalene 1,2-Dioxygenase bound to ethylbenzene

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
Detector	NOIR-1
Wavelength(s)	1.04
Spacegroup name	H 3 2
Unit cell lengths	139.940, 139.940, 208.253
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.945 - 1.500
R-factor	0.1668
Rwork	0.165
R-free	0.20320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.146
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	0.097	0.037	0.517
Total number of observations		54676	30033
Number of reflections	124210
<I/σ(I)>	7.8	24.4	1.8
Completeness [%]	99.6	99.4	96.9
Redundancy	3.95	4.21	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