3TTU

Structure of F413Y/H128N double variant of E. coli KatE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2010-03-19
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.543
Spacegroup name	P 1 21 1
Unit cell lengths	93.620, 132.960, 122.670
Unit cell angles	90.00, 109.39, 90.00

Refinement procedure

Resolution	35.462 - 1.890
R-factor	0.1466
Rwork	0.144
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gge
RMSD bond length	0.023
RMSD bond angle	1.848
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]	35.462	35.462	2.000
High resolution limit [Å]	1.890	5.990	1.890
Rmerge		0.027	0.214
Total number of observations		28628	76557
Number of reflections	188835
<I/σ(I)>	14.9	23.6	3.6
Completeness [%]	84.3	99.1	65.5
Redundancy	3.9	4	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9	293	17% PEG3350, 1.6 M lithium chloride, 0.1 M Tris, pH 9.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K