5K1K

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2008-12-02
Detector	MAR CCD 165 mm
Wavelength(s)	0.8076
Spacegroup name	P 21 21 21
Unit cell lengths	52.090, 54.660, 103.750
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.444 - 1.301
R-factor	0.1225
Rwork	0.122
R-free	0.14800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4b5n
RMSD bond length	0.010
RMSD bond angle	1.360
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	1.350
High resolution limit [Å]	1.300	1.300
Number of reflections	71727
<I/σ(I)>	9.7
Completeness [%]	97.3
Redundancy	5.3

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