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 |