1LUW

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	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	272
Detector technology	IMAGE PLATE
Collection date	1999-10-31
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	P 61 2 2
Unit cell lengths	79.364, 79.364, 242.576
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	17.000 * - 2.300
R-factor	0.234 *
Rwork	0.239
R-free	0.27800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	hMnSOD Y34F
RMSD bond length	0.008
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]	17.000	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.075 *	0.330 *
Number of reflections	19640
<I/σ(I)>	7.4	2.55
Completeness [%]	93.0 *	91 *
Redundancy	2.06	1.45

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	unknown *	8	294	50 mM imidazole/malate, 2.5 M 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)