3CGC
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 | 2005-09-29 |
| Detector | RIGAKU SATURN 92 |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 169.526, 81.740, 98.370 |
| Unit cell angles | 90.00, 103.97, 90.00 |
Refinement procedure
| Resolution | 25.110 - 2.300 |
| R-factor | 0.19403 |
| Rwork | 0.192 |
| R-free | 0.23750 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3cgb |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.141 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | REFMAC (5.2.0019) |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.610 | 2.420 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Rmerge | 0.095 | 0.279 |
| Number of reflections | 58072 | |
| <I/σ(I)> | 19.8 | 6 |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 6.6 | 6.4 |
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 |
