3NNJ

Halogenase domain from CurA module (apo Hal)

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	2008-06-16
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9794
Spacegroup name	I 2 3
Unit cell lengths	182.772, 182.772, 182.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.848 - 2.601
R-factor	0.1922
Rwork	0.190
R-free	0.23860
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	1.183
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.111
Number of reflections	31274
<I/σ(I)>	31.4	2.2
Completeness [%]	99.0
Redundancy	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	200 mM Sodium citrate, 20% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293.15K