5IKD

Asymmetric sulfoxidation by engineering the heme pocket of a dye-decolorizing peroxidase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-03-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	104.928, 56.065, 82.709
Unit cell angles	90.00, 97.03, 90.00

Refinement procedure

Resolution	41.261 - 1.109
R-factor	0.1496
Rwork	0.149
R-free	0.15810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w7j
RMSD bond length	0.006
RMSD bond angle	0.987
Data reduction software	XDS
Data scaling software	Aimless (0.5.21)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.630	46.630	1.170
High resolution limit [Å]	1.109	3.510	1.110
Rmerge	0.097	0.059	0.753
Number of reflections	184770
<I/σ(I)>	9.5
Completeness [%]	98.4	99.5	96.4
Redundancy	5.4	5.5	5.1
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	2M magnesium formate and 20% PEG 3350