1OZT

Crystal Structure of apo-H46R Familial ALS Mutant human Cu,Zn Superoxide Dismutase (CuZnSOD) to 2.5A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X8C
Synchrotron site	NSLS
Beamline	X8C
Temperature [K]	100
Detector technology	CCD
Collection date	2000-11-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.989
Spacegroup name	P 1 21 1
Unit cell lengths	79.617, 69.998, 113.787
Unit cell angles	90.00, 110.37, 90.00

Refinement procedure

Resolution	42.400 * - 2.500
R-factor	0.2243
Rwork	0.222
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1azv
RMSD bond length	0.011
RMSD bond angle	25.700 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.560
High resolution limit [Å]	2.500	2.500
Rmerge	0.086	0.408
Total number of observations	167752 *
Number of reflections	40758
<I/σ(I)>	15.44	3.32
Completeness [%]	99.8	100
Redundancy	4.12

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2 *	4 *	magnesium acetate, sodium cacodylate, PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	13.8 (mg/ml)
2	1	drop	potassium phosphate	100 (mM)	pH7.2
3	1	drop		50 (mM)
4	1	reservoir	magnesium acetate	0.2 (M)
5	1	reservoir	sodium cacodylate	0.1 (M)	pH6.5
6	1	reservoir	PEG8000	20 (%(w/v))