1DO6

CRYSTAL STRUCTURE OF SUPEROXIDE REDUCTASE IN THE OXIDIZED STATE AT 2.0 ANGSTROM RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	295
Detector technology	AREA DETECTOR
Collection date	1997-03-21
Detector	XENTRONICS
Spacegroup name	P 21 21 2
Unit cell lengths	50.310, 94.020, 52.900
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.800 - 2.000
R-factor	0.16 *
Rwork	0.160
R-free	0.18900
RMSD bond length	0.010
RMSD bond angle	29.900 *
Data reduction software	X-GEN
Data scaling software	XDS
Phasing software	MLPHARE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.800	2.200
High resolution limit [Å]	2.000	2.000
Rmerge	0.062	0.178
Total number of observations	65376 *
Number of reflections	16334
<I/σ(I)>	23.8
Completeness [%]	92.9	84.2
Redundancy	4	2.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	295	PEG4000, TRIS-HYDROCHLORIDE, PH 8.0, GLYCEROL, SODIUM CHLORIDE, ETHANOL, VAPOR DIFFUSION, SITTING DROP, temperature 295K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	100 (mg/ml)
2	1	drop	Tris-HCl	50 (mM)
3	1	reservoir	PEG4000	22 (%)
4	1	reservoir	Tris-HCl	100 (mM)
5	1	reservoir	glycerol	10 (%(v/v))
6	1	reservoir		200 (mM)
7	1	reservoir	ethanol	2 (%(v/v))