4OH2

Crystal Structure of Cu/Zn Superoxide Dismutase I149T

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-02-13
Detector	ADSC QUANTUM 210
Wavelength(s)	0.978
Spacegroup name	C 2 2 21
Unit cell lengths	165.099, 203.811, 144.407
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.102 - 2.384
R-factor	0.1639
Rwork	0.163
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.452
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.440
High resolution limit [Å]	2.400	6.510	2.400
Rmerge	0.209	0.127	0.714
Number of reflections	95372
<I/σ(I)>	18
Completeness [%]	98.6	99.2	75.6
Redundancy	6.4	6.9	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	100mM NaCl, 100mM Tris-HCl pH 7.6, 2.8M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K