1MMM

DISTINCT METAL ENVIRONMENT IN IRON-SUBSTITUTED MANGANESE SUPEROXIDE DISMUTASE PROVIDES A STRUCTURAL BASIS OF METAL SPECIFICITY

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	1998-01-15
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 2 2 21
Unit cell lengths	46.190, 89.040, 206.671
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	100.000 - 2.200
R-factor	0.192
Rwork	0.192
R-free	0.23100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vew
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (0.3C)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.300
High resolution limit [Å]	2.200	2.200
Rmerge	0.090	0.266
Number of reflections	20726
<I/σ(I)>	14	4.6
Completeness [%]	93.2	82.6
Redundancy	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8.5 *		Edwards, R.A., (1998) J. Biol. Inorg. Biol., 3, 161. *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop	PEG6000	8-15 (%)
3	1	drop	bicine titrated	0.025 (M)
4	1	reservoir	PEG6000	16-30 (%)
5	1	reservoir	bicine titrated	0.05 (M)