3IXF

Crystal Structure of Dehaloperoxidase B at 1.58 and Structural Characterization of the AB Dimer from Amphitrite ornata

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2009-05-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	60.650, 67.416, 67.484
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.170 - 1.580
R-factor	0.16917
Rwork	0.167
R-free	0.20898
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDN entry 2QFK
RMSD bond length	0.023
RMSD bond angle	2.130
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.170	1.621
High resolution limit [Å]	1.580	1.580
Rmerge	0.094	0.521
Number of reflections	36546
<I/σ(I)>	21.9	2.48
Completeness [%]	99.7	99.89
Redundancy	3.7	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.9	277	0.2 M ammonium sulfate, 32% PEG 4000 , pH 5.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K