4ENU

Structure of the S234D variant of E. coli KatE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 1 21 1
Unit cell lengths	93.560, 132.610, 122.810
Unit cell angles	90.00, 109.28, 90.00

Refinement procedure

Resolution	32.107 - 1.700
R-factor	0.1362
Rwork	0.134
R-free	0.17040
RMSD bond length	0.024
RMSD bond angle	2.322
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.107	32.107	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.035	0.201
Total number of observations		38403	113695
Number of reflections	284036
<I/σ(I)>	13.9	16.8	3.7
Completeness [%]	92.0	99	80.3
Redundancy	3.5	3.9	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	17% PEG3350, 1.6 M LiCl, 0.1 M Tris, pH 9.0, vapor diffusion, hanging drop, temperature 293K