2OAS
Crystal Structure of 4-hydroxybutyrate coenzyme A transferase (AtoA) in complex with CoA from Shewanella oneidensis, Northeast Structural Genomics Target SoR119.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 24-ID-C |
| Synchrotron site | APS |
| Beamline | 24-ID-C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-12-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97900 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 80.157, 111.337, 179.430 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.920 - 2.400 |
| R-factor | 0.225 |
| Rwork | 0.225 |
| R-free | 0.26600 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.200 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SnB |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.890 | 2.490 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.125 | 0.482 |
| Number of reflections | 59902 | |
| <I/σ(I)> | 23.06 | 2.86 |
| Completeness [%] | 99.5 | 95.5 |
| Redundancy | 6.9 | 4.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 277 | 100mM HEPES, 20% PEG 6000, 1M Lithium chloride, 5mM DTT, 5mM acetyl-CoA, pH 7.0, microbatch under oil, temperature 277K |
