3NNM

Halogenase domain from CurA module (crystal form IV)

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	2009-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0333
Spacegroup name	P 21 21 21
Unit cell lengths	87.673, 87.950, 157.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.308 - 2.690
R-factor	0.1872
Rwork	0.185
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	crystal form II of curA Hal
RMSD bond length	0.008
RMSD bond angle	1.120
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]	2.700	2.700
Rmerge	0.056
Number of reflections	34181
<I/σ(I)>	34.878
Completeness [%]	99.4
Redundancy	6.2

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