6CRE

Dehaloperoxidase B in complex with 5-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	59.222, 66.188, 68.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.749 - 1.580
R-factor	0.1661
Rwork	0.163
R-free	0.21170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ixf
RMSD bond length	0.007
RMSD bond angle	0.910
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	1.610
High resolution limit [Å]	1.580	1.580
Rmerge	0.129	0.860
Rpim	0.062	0.429
Number of reflections	36635	1809
<I/σ(I)>	13.7	2
Completeness [%]	97.8	99.1
Redundancy	4.9	4.8
CC(1/2)	0.642

Crystallization Conditions

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