6AA8
Crystal structure of (S)-3-hydroxybutyryl-coenzymeA dehydrogenase from Clostridium acetobutylicum complexed with NAD+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-17A |
| Synchrotron site | Photon Factory |
| Beamline | BL-17A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2018-02-26 |
| Detector | ADSC QUANTUM 270 |
| Wavelength(s) | 0.9800 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 77.375, 157.939, 81.797 |
| Unit cell angles | 90.00, 100.91, 90.00 |
Refinement procedure
| Resolution | 48.460 - 2.100 |
| R-factor | 0.19402 |
| Rwork | 0.192 |
| R-free | 0.22364 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4r1n |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.308 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.140 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.049 | 0.316 |
| Number of reflections | 109647 | 5492 |
| <I/σ(I)> | 14.1 | |
| Completeness [%] | 98.6 | |
| Redundancy | 2.2 | |
| CC(1/2) | 0.996 | 0.829 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 17.5% PEG 3350, 200mM sodium thiocyanate |
