3CGE
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 | SYNCHROTRON |
| Source details | NSLS BEAMLINE X26C |
| Synchrotron site | NSLS |
| Beamline | X26C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-04-27 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.10 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 169.332, 81.601, 98.384 |
| Unit cell angles | 90.00, 104.11, 90.00 |
Refinement procedure
| Resolution | 42.110 - 2.262 |
| R-factor | 0.17884 |
| Rwork | 0.177 |
| R-free | 0.21371 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cgc |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.155 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.340 |
| High resolution limit [Å] | 2.260 | 2.260 |
| Rmerge | 0.058 | 0.240 |
| Number of reflections | 60599 | |
| <I/σ(I)> | 23.1 | 5.5 |
| Completeness [%] | 99.2 | 93.2 |
| Redundancy | 4 | 3.6 |
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 NADPH prior to data collection., VAPOR DIFFUSION, SITTING DROP, temperature 288K |
