1LUV

CATALYTIC AND STRUCTURAL EFFECTS OF AMINO-ACID SUBSTITUTION AT HIS 30 IN HUMAN MANGANESE SUPEROXIDE DISMUTASE: INSERTION OF VAL CGAMMA INTO THE SUBSTRATE ACCESS CHANNEL

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	272
Detector technology	IMAGE PLATE
Collection date	2000-07-20
Detector	MACSCIENCE
Wavelength(s)	1.0
Spacegroup name	P 61 2 2
Unit cell lengths	79.901, 79.901, 241.125
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 * - 1.800 *
R-factor	0.254
Rwork	0.254
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	hMnSOD Y34F
RMSD bond length	0.010
RMSD bond angle	21.300 *
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.880
High resolution limit [Å]	1.800 *	1.850
Rmerge	0.078 *	0.460 *
Number of reflections	39262
<I/σ(I)>	13.4	3.29
Completeness [%]	98.0	99
Redundancy	4.5 *	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8	294	50 mM imidazole/malate, 2.5M ammonium sulfate, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 294K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	ammonium sulfate	2-3 (M)	pH7-8
2	1	1	imidazole malate	100 (mM)