4HJL

Naphthalene 1,2-Dioxygenase bound to 1-chloronaphthalene

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	ADSC QUANTUM 4
Wavelength(s)	1.000
Spacegroup name	H 3 2
Unit cell lengths	139.957, 139.957, 208.417
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.740 - 1.500
R-factor	0.1476
Rwork	0.146
R-free	0.17730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.189
Data reduction software	d*TREK (9.4LDz)
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]	44.740	3.230	1.550
High resolution limit [Å]	1.500	2.560	1.500
Rmerge	0.066	0.048	0.368
Total number of observations		93209	84652
Number of reflections	124836
<I/σ(I)>	11.9	20.7	3.7
Completeness [%]	99.9	100	99.6
Redundancy	7.07	7.38	6.83

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