1EN5

CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Y34F MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1997-03-25
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 2 2 21
Unit cell lengths	100.845, 108.893, 182.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.000 - 2.300
R-factor	0.167 *
Rwork	0.167
R-free	0.19500
RMSD bond length	0.053
RMSD bond angle	21.100 *
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]	38.850	2.330
High resolution limit [Å]	2.300	2.300
Rmerge	0.087	0.298
Total number of observations	348981 *
Number of reflections	43949
<I/σ(I)>	17.2
Completeness [%]	97.5	79.2
Redundancy	5.5	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.3	298	20% w/v PEG 6000, 0.1 M bicine, 25 mM sodium azide, pH 8.3, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG6000	20 (%(w/v))
2	1	reservoir	Bicine	0.1 (M)	pH8.3
3	1	reservoir		25 (mM)
4	1	drop	protein	9.0 (mg/ml)	in water