6VDW

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

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	59.301, 67.767, 67.609
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.580 - 1.500
R-factor	0.1654
Rwork	0.164
R-free	0.19930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.019
RMSD bond angle	2.035
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]	44.580	1.530
High resolution limit [Å]	1.500	1.500
Number of reflections	44226	2639
<I/σ(I)>	19.5
Completeness [%]	99.8
Redundancy	5.4
CC(1/2)	0.990	0.800

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%