6CH6

Dehaloperoxidase B in complex with substrate 2,4-dimethoxyphenol

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	2017-10-12
Detector	RAYONIX MX300HE
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	59.795, 66.352, 68.287
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.230 - 1.700
R-factor	0.16539
Rwork	0.162
R-free	0.22732
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.015
RMSD bond angle	1.712
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.230	37.230
High resolution limit [Å]	1.700	1.700
Rmerge		0.645
Rmeas	0.156	0.719
Rpim	0.065	0.309
Number of reflections	29059	2117
<I/σ(I)>	13.81	2
Completeness [%]	100.0	99.86
Redundancy	5.1	5
CC(1/2)	0.722	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	32% PEG 3350, 0.2 M ammonium sulfate, 20 mM sodium cacodylate, pH 6.5