3CGD

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	CCD
Collection date	2006-02-07
Detector	RIGAKU SATURN 92
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	169.612, 81.171, 98.052
Unit cell angles	90.00, 104.01, 90.00

Refinement procedure

Resolution	37.450 - 2.250
R-factor	0.20798
Rwork	0.206
R-free	0.24782
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cgc
RMSD bond length	0.009
RMSD bond angle	1.263
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	REFMAC (5.2.0019)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.140	2.330
High resolution limit [Å]	2.250	2.250
Rmerge	0.081	0.240
Number of reflections	59708
<I/σ(I)>	7.8	3.5
Completeness [%]	97.2	96.1
Redundancy	3.8	3.78

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)+. Crystal soaked in NADH prior to data collection., VAPOR DIFFUSION, SITTING DROP, temperature 288K