1DXG

CRYSTAL STRUCTURE OF DESULFOREDOXIN FROM DESULFOVIBRIO GIGAS AT 1.8 A RESOLUTION

Experimental procedure

Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	269
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 32 2 1
Unit cell lengths	42.180, 42.180, 72.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 1.800
R-factor	0.169
Rwork	0.169
R-free	0.18700
Structure solution method	SIRAS
RMSD bond length	0.012
RMSD bond angle	27.300 *
Data reduction software	MOSFLM
Data scaling software	CCP4
Phasing software	PROTEIN
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	11.400	1.870
High resolution limit [Å]	1.800	1.830
Rmerge	0.083
Total number of observations	31254 *
Number of reflections	6529
Completeness [%]	94.2	82.4
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.6 *		10% PEG 4K, 0.1M SODIUM ACETATE (PH 4.5)

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	8 (mg/ml)
2	1	drop	Tris-HCl	10 (mM)
3	1	reservoir	PEG4000	10 (%)
4	1	reservoir	sodium acetate	0.1 (M)
5	1	reservoir	lithium sulfate	0.8 (M)
6	1	reservoir	sodium acetate	0.1 (M)