6VD4

Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Mesoporphyrin IX and Substrate 4-bromo-ortho-cresol

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	2019-06-16
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	58.867, 68.078, 67.631
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.420 - 1.954
Rwork	0.195
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.011
RMSD bond angle	1.795
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0257)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.420	2.010
High resolution limit [Å]	1.950	1.950
Number of reflections	20289	1361
<I/σ(I)>	12
Completeness [%]	99.4
Redundancy	2.4
CC(1/2)	0.995	0.649

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%