1IXB

CRYSTAL STRUCTURE OF THE E. COLI MANGANESE(II) SUPEROXIDE DISMUTASE MUTANT Y174F AT 0.90 ANGSTROMS RESOLUTION.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	1998-11-02
Detector	MARRESEARCH
Wavelength(s)	0.91
Spacegroup name	P 1 21 1
Unit cell lengths	46.815, 45.832, 96.187
Unit cell angles	90.00, 98.20, 90.00

Refinement procedure

Resolution	30.000 - 0.900
R-factor	0.1109
Rwork	0.111
R-free	0.12640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MN-SOD FROM 1IOH
RMSD bond length	0.015
RMSD bond angle	0.029
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	0.910
High resolution limit [Å]	0.900	0.900
Rmerge	0.030	0.395
Number of reflections	274173
<I/σ(I)>	56.8	2.6
Completeness [%]	92.1	81.7
Redundancy	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	16-20% PEG6000, 0.1M BICINE. CRYSTALS WERE REDUCED JUST PRIOR TO FREEZING BY ADDITION OF 10% H2O2 (1 PART to 40 PARTS MOTHER LIQUOR), pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K