5LK9

Dehaloperoxidase B from Amphitrite ornata: indazole 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	2016-01-25
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9163
Spacegroup name	P 21 21 21
Unit cell lengths	61.250, 68.410, 68.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.380 - 1.120
R-factor	0.1441
Rwork	0.143
R-free	0.16650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.764
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.400	1.150
High resolution limit [Å]	1.120	1.120
Rmerge	0.035	0.926
Number of reflections	108968
<I/σ(I)>	50.4	1.3
Completeness [%]	98.3	98.4
Redundancy	6.1	5.6
CC(1/2)	0.999	0.576

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	12 mg/ml protein in 20 mM cacodylate pH 6.4 Reservoir 18% PEG 4000, 200 mM ammonium sulfate