3DB2

Crystal structure of a putative nadph-dependent oxidoreductase (dhaf_2064) from desulfitobacterium hafniense dcb-2 at 1.70 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2008-02-17
Detector	ADSC QUANTUM 315
Wavelength(s)	0.978791
Spacegroup name	P 31 2 1
Unit cell lengths	104.616, 104.616, 173.372
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.748 - 1.700
R-factor	0.14
R-free	0.17400
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	0.028
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.748	29.760	1.740
High resolution limit [Å]	1.700	7.600	1.700
Rmerge	0.100	0.061	0.772
Total number of observations		14140	32645
Number of reflections	120878
<I/σ(I)>	4.6	10.5	1
Completeness [%]	99.9	97.3	99.3
Redundancy	9.9	9.6	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	8.86	293	0.17M sodium acetate, 29.6% polyethylene glycol 4000, 15.0% Glycerol, 0.1M TRIS pH 8.86, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 293K
2	VAPOR DIFFUSION,SITTING DROP,NANODROP	8.14	277	15.0% Glycerol, 26.7% polyethylene glycol 4000, 0.17M sodium acetate, 0.1M TRIS pH 8.14, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K