6CKE

Dehaloperoxidase B in complex with 4-Br-guaiacol

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	2016-12-08
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	59.399, 66.454, 68.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.000 - 1.370
R-factor	0.1749
Rwork	0.174
R-free	0.19270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.006
RMSD bond angle	0.898
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000	1.410
High resolution limit [Å]	1.370	1.370
Rmerge	0.075	0.662
Rpim	0.037	0.339
Number of reflections	57274	2821
<I/σ(I)>	22.4
Completeness [%]	99.9	100
Redundancy	4.8	4.7
CC(1/2)	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	PEG 3350, ammonium sulfate, sodium cacodylate