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 |