3CGB

Pyridine Nucleotide Complexes with Bacillus anthracis Coenzyme A-Disulfide Reductase: A Structural Analysis of Dual NAD(P)H Specificity

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X26C
Synchrotron site	NSLS
Beamline	X26C
Temperature [K]	100
Detector technology	CCD
Collection date	2004-11-05
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	170.258, 80.763, 98.370
Unit cell angles	90.00, 103.98, 90.00

Refinement procedure

Resolution	38.220 - 1.900
R-factor	0.20064
Rwork	0.199
R-free	0.22976
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.492
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.220	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	0.413
Number of reflections	195454
<I/σ(I)>	8.6	2.9
Completeness [%]	97.5	96.4
Redundancy	3.85	3.87

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	288	16-26% 2-methyl-2,4-pentanediol, 0.2 M magnesium acetate, 0.1 M sodium cacodylate, pH 6.5, and 2 mM NAD(P)+, VAPOR DIFFUSION, SITTING DROP, temperature 288K
1	VAPOR DIFFUSION, SITTING DROP	6.5	288	16-26% 2-methyl-2,4-pentanediol, 0.2 M magnesium acetate, 0.1 M sodium cacodylate, pH 6.5, and 2 mM NAD(P)+, VAPOR DIFFUSION, SITTING DROP, temperature 288K
1	VAPOR DIFFUSION, SITTING DROP	6.5	288	16-26% 2-methyl-2,4-pentanediol, 0.2 M magnesium acetate, 0.1 M sodium cacodylate, pH 6.5, and 2 mM NAD(P)+, VAPOR DIFFUSION, SITTING DROP, temperature 288K