6VDY

Crystal Structure of Dehaloperoxidase B wild type in Complex with 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	2018-12-09
Detector	RAYONIX MX300-HS
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	59.227, 67.457, 68.132
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.260 - 1.700
R-factor	0.1805
Rwork	0.179
R-free	0.21410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.016
RMSD bond angle	1.444
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]	37.260	1.745
High resolution limit [Å]	1.700	1.700
Number of reflections	30258	2098
<I/σ(I)>	35.5
Completeness [%]	98.8
Redundancy	4.9
CC(1/2)	0.998	0.848

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%