1ZTE

Contribution to Structure and Catalysis of Tyrosine 34 in Human Manganese Suerpoxide Dismutase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Wavelength(s)	0.95
Spacegroup name	P 21 21 21
Unit cell lengths	73.665, 77.837, 136.222
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.400 - 1.850
R-factor	0.206
Rwork	0.206
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1N0J.pdb
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.400	1.970
High resolution limit [Å]	1.850	1.850
Rmerge	0.086	0.086
Number of reflections	61782
<I/σ(I)>	15.2	3
Completeness [%]	91.4	82.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.8	293	25mM K2HPO4, 22% poly(ethylene glycol) (PEG) 2000 monomethyl ether, pH 7.8, VAPOR DIFFUSION, temperature 293K