1DCD

DESULFOREDOXIN COMPLEXED WITH CD2+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	277
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 31 2 1
Unit cell lengths	27.950, 27.950, 130.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	14.800 - 2.000
R-factor	0.189
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dxg
RMSD bond length	0.005
RMSD bond angle	0.018
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	SHELXL

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.800	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.115 *	0.359 *
Total number of observations	28142 *
Number of reflections	4403
<I/σ(I)>	8	2.5
Completeness [%]	97.5	96.4
Redundancy	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.6 *		30% ETHANOL, 0.1 M SODIUM ACETATE PH 5, 0.2 M CACL2, pH 5.0

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)