5IKG

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-09-24
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9792
Spacegroup name	C 1 2 1
Unit cell lengths	100.887, 60.985, 81.035
Unit cell angles	90.00, 94.98, 90.00

Refinement procedure

Resolution	44.725 - 1.950
R-factor	0.1998
Rwork	0.198
R-free	0.23030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w7j
RMSD bond length	0.007
RMSD bond angle	0.876
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]	44.730	44.730	2.050
High resolution limit [Å]	1.950	6.160	1.950
Rmerge	0.078	0.047	0.789
Rmeas	0.085
Rpim	0.033
Total number of observations	239457
Number of reflections	35827
<I/σ(I)>	12.6
Completeness [%]	99.2	98.9	99.9
Redundancy	6.7	6.2	6.8
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	5% MPD (v/v), 100 mM MES (pH 6.5) and 15% PEG 6000 (w/v)