6VDV

Crystal Structure of Dehaloperoxidase B in Complex with cofactor Manganese(III)- Porphyrin and Substrate 4-bromophenol

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	2019-04-04
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	60.496, 67.662, 67.681
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.850 - 1.880
R-factor	0.1757
Rwork	0.173
R-free	0.22210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.006
RMSD bond angle	0.749
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_3714)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.850	1.920
High resolution limit [Å]	1.880	1.880
Number of reflections	21273	1003
<I/σ(I)>	18.2
Completeness [%]	91.0
Redundancy	6.4
CC(1/2)	0.999	0.922

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	0.2 M Ammonium Sulphate MPEG 2000, 29-33%