6VD5

Crystal Structure of Dehaloperoxidase B in Complex with cofactor Iron(III) Mesoporphyrin IX and Substrate Trichlorophenol

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	2019-10-26
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.260, 67.996, 67.993
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.000 - 1.640
R-factor	0.1811
Rwork	0.179
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.006
RMSD bond angle	0.848
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (dev_3699)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.000	1.690
High resolution limit [Å]	1.640	1.640
Number of reflections	33758	2243
<I/σ(I)>	40
Completeness [%]	98.9
Redundancy	11.6
CC(1/2)	0.999	0.999

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%