5K1L

Dehaloperoxidase B from Amphitrite ornata: benzimidazole 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	2016-01-24
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9282
Spacegroup name	P 21 21 21
Unit cell lengths	60.790, 68.300, 68.530
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.410 - 1.080
R-factor	0.1521
Rwork	0.151
R-free	0.17720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.019
RMSD bond angle	1.751
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.410	1.110
High resolution limit [Å]	1.080	1.080
Rmerge	0.049	1.440
Number of reflections	122447
<I/σ(I)>	16.7	1.2
Completeness [%]	99.8	99.8
Redundancy	6.9	5.5
CC(1/2)	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	15 % PEG 4000 150 mM Ammonium sulfate