1EN4

CRYSTAL STRUCTURE ANALYSIS OF THE E. COLI MANGANESE SUPEROXIDE DISMUTASE Q146H MUTANT

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	293
Detector technology	IMAGE PLATE
Collection date	1998-05-08
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 2 2 21
Unit cell lengths	101.766, 109.239, 180.889
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.000 - 2.000
R-factor	0.169 *
Rwork	0.169
R-free	0.19200
RMSD bond length	0.005
RMSD bond angle	1.226
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]	45.000	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.051	0.327
Total number of observations	400712 *
Number of reflections	65122
<I/σ(I)>	19.8
Completeness [%]	95.4	86
Redundancy	3.5	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	20% w/v PEG 6000, 0.05 M bicine, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Bicine	0.1 (M)	pH8.0
2	1	reservoir	PEG6000	20 (%(w/v))
3	1	drop	Bicine	40 (mM)
4	1	drop	PEG6000	8 (%(w/v))
5	1	drop	protein	20 (mg/ml)