1DHG

HG-SUBSTITUTED DESULFOREDOXIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS
Temperature [K]	110
Spacegroup name	P 31 2 1
Unit cell lengths	27.900, 27.900, 130.900
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.500 - 2.500
R-factor	0.182 *
Rwork	0.182
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dxg
RMSD bond length	0.009
RMSD bond angle	25.900 *
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.500
High resolution limit [Å]	2.500	2.500 *
Rmerge	0.103 *	0.359 *
Total number of observations	25156 *
Number of reflections	2199
<I/σ(I)>	3.2
Completeness [%]	94.1	93.1 *
Redundancy	11.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.6 *		pH 7.50

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)
3	1	reservoir	ethanol	30 (%)
4	1	reservoir	sodium acetate	0.1 (M)
5	1	reservoir		0.2 (M)