6CO5

Dehaloperoxidase B in complex with 6-Br-ortho-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	59.521, 66.142, 68.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.377 - 1.686
R-factor	0.1695
Rwork	0.167
R-free	0.20890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.007
RMSD bond angle	0.922
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]	50.000	1.730
High resolution limit [Å]	1.686	1.686
Rmerge	0.119	0.796
Rpim	0.060	0.416
Number of reflections	30799	1511
<I/σ(I)>	14.1	1.9
Completeness [%]	99.4	99
Redundancy	4.8	4.7
CC(1/2)	0.553

Crystallization Conditions

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