8DOI

Dehaloperoxidase B in complex with 2,2'-Biphenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2021-04-18
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.239, 67.702, 68.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.318 - 1.930
Rwork	0.174
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.013
RMSD bond angle	1.912
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.320	1.980
High resolution limit [Å]	1.930	1.930
Number of reflections	21108	1439
<I/σ(I)>	13.24
Completeness [%]	99.6
Redundancy	4.5
CC(1/2)	1.000	0.542

Crystallization Conditions

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