4ENT

Structure of the S234A 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	93.460, 133.050, 122.190
Unit cell angles	90.00, 109.58, 90.00

Refinement procedure

Resolution	33.262 - 1.700
R-factor	0.1603
Rwork	0.158
R-free	0.19690
RMSD bond length	0.022
RMSD bond angle	2.445
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.262	33.262	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge		0.038	0.554
Total number of observations		33763	134632
Number of reflections	302611
<I/σ(I)>	7.9	15.6	1.2
Completeness [%]	98.2	98.8	93.5
Redundancy	3.3	3.4	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