3I3O
2.06 Angstrom resolution crystal structure of a short chain dehydrogenase from Bacillus anthracis str. 'Ames Ancestor' in complex with NAD-acetone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-G |
| Synchrotron site | APS |
| Beamline | 21-ID-G |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-04 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.97856 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 131.757, 168.156, 107.194 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.950 - 2.060 |
| R-factor | 0.16326 |
| Rwork | 0.161 |
| R-free | 0.20538 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1yde |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.664 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | BALBES |
| Refinement software | REFMAC (5.5.0088) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.090 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.123 | 0.596 |
| Number of reflections | 148152 | |
| <I/σ(I)> | 15.7 | 4.2 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 7.5 | 7.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 295 | Protein was mixed at 1:1 v/v ratio with 30% PEG 2000 MME, 0.1M Na Cacodylate pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
