5K1M

Crystal structure of oxidized Shewanella Yellow Enzyme 4 (SYE4) in complex with p-methoxyphenol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-02
Detector	MAR CCD 165 mm
Wavelength(s)	0.8148
Spacegroup name	P 21 21 21
Unit cell lengths	52.180, 54.830, 103.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.849 - 1.500
R-factor	0.1437
Rwork	0.142
R-free	0.17360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b5n
RMSD bond length	0.005
RMSD bond angle	1.053
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.600
High resolution limit [Å]	1.500	1.500
Rmerge	0.073	0.378
Number of reflections	47629
<I/σ(I)>	18.4
Completeness [%]	98.5
Redundancy	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.3	295	1.6 M sodium citrate tribasic dihydrate pH 6.3