4HM5

Naphthalene 1,2-Dioxygenase bound to indene

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	139.982, 139.982, 208.209
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	15.998 - 1.500
R-factor	0.1628
Rwork	0.161
R-free	0.20450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.174
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]	16.000	16.000	1.550
High resolution limit [Å]	1.500	3.220	1.500
Rmerge	0.068	0.032	0.516
Total number of observations		70767	38618
Number of reflections	110048
<I/σ(I)>	12.2	38.2	2.3
Completeness [%]	88.3	80.6	91.9
Redundancy	5.7	6.77	3.39

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