3P9Q

Structure of I274C 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	2009-12-09
Detector	Marmosaic
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	93.660, 133.020, 122.590
Unit cell angles	90.00, 109.59, 90.00

Refinement procedure

Resolution	28.550 - 1.480
R-factor	0.1451
Rwork	0.143
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	2.357
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	REFMAC
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.550	28.553	1.560
High resolution limit [Å]	1.480	4.680	1.480
Rmerge		0.037	0.483
Total number of observations		57311	148179
Number of reflections	429958
<I/σ(I)>	8.4	16	1.6
Completeness [%]	91.8	99.5	79.7
Redundancy	3.1	3.8	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