4ENS

Structure of E530Q 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	93.450, 133.400, 123.240
Unit cell angles	90.00, 109.18, 90.00

Refinement procedure

Resolution	32.190 - 1.600
R-factor	0.1525
Rwork	0.151
R-free	0.18420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	2.569
Data scaling software	SCALA (3.3.16)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	116.399	32.190	1.690
High resolution limit [Å]	1.600	5.060	1.600
Rmerge		0.059	0.351
Total number of observations		44110	111829
Number of reflections	344208
<I/σ(I)>	7.4	10.2	2.1
Completeness [%]	92.1	98	77.6
Redundancy	3.2	3.7	2.7

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