5LKV

Dehaloperoxidase B from Amphitrite ornata: imidazole complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-10
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92
Spacegroup name	P 21 21 21
Unit cell lengths	61.359, 67.359, 67.522
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.690 - 1.080
R-factor	0.1231
Rwork	0.122
R-free	0.14060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.014
RMSD bond angle	1.633
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0131)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.690	1.100
High resolution limit [Å]	1.080	1.080
Rmerge	0.022	0.113
Number of reflections	115028
<I/σ(I)>	33	7.6
Completeness [%]	95.8	71
Redundancy	3.6	2.4
CC(1/2)	1.000	0.886

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	277	12 mg/ml DHP B in 20 mM Na cacodylate (pH 6.4) was mixed with a reservoir solution comprising 14-20% (w/v) PEG 4000 and 150-250 mM ammonium sulfate