6ZZS
Crystal structure of (R)-3-hydroxybutyrate dehydrogenase from Acinetobacter baumannii complexed with NAD+ and 3-oxovalerate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 175 |
| Detector technology | PIXEL |
| Collection date | 2018-07-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | I 21 21 21 |
| Unit cell lengths | 64.090, 109.230, 387.460 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.160 - 1.850 |
| R-factor | 0.2314 |
| Rwork | 0.228 |
| R-free | 0.28850 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | D_1292104382 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.444 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.160 | 1.880 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.140 | 1.825 |
| Rpim | 0.059 | 0.776 |
| Number of reflections | 116141 | 5746 |
| <I/σ(I)> | 7.1 | 1 |
| Completeness [%] | 99.8 | 99.86 |
| Redundancy | 6.5 | 6.5 |
| CC(1/2) | 0.998 | 0.713 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.2 | 298 | 20% (v/w) PEG 4000, 0.2 M lithium sulphate, 0.1 M phosphate/citrate |
