8DOJ

Dehaloperoxidase B in complex with 3,3'-Biphenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-02-09
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	60.595, 67.374, 67.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.846 - 1.300
Rwork	0.145
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.011
RMSD bond angle	1.794
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0349)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.850	1.334
High resolution limit [Å]	1.300	1.300
Number of reflections	62722	4592
<I/σ(I)>	27.88
Completeness [%]	91.2
Redundancy	3.4
CC(1/2)	0.994	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	MPEG 2000, Ammonium Sulfate, Sodium Cacodylate