3NNF

Halogenase domain from CurA module with Fe, chloride, and alpha-ketoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2008-07-01
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9793
Spacegroup name	P 43 21 2
Unit cell lengths	87.563, 87.563, 157.745
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.645 - 2.201
R-factor	0.1968
Rwork	0.195
R-free	0.23050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	Open crystal (I) form of Hal
RMSD bond length	0.009
RMSD bond angle	1.156
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.800
High resolution limit [Å]	2.200	2.200
Rmerge	0.067
Number of reflections	31942
<I/σ(I)>	26.3	1.6
Completeness [%]	96.8
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	4.0 M Sodium formate, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K