12EW
Horse liver alcohol dehydrogenase S48T T178S in complex with NADH and N-cylcohexyl formamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2026-03-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 1 |
| Unit cell lengths | 44.390, 51.115, 92.692 |
| Unit cell angles | 92.20, 102.98, 109.40 |
Refinement procedure
| Resolution | 40.520 - 1.770 |
| R-factor | 0.1967 |
| Rwork | 0.195 |
| R-free | 0.23330 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.862 |
| Data reduction software | autoPROC |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.21.2_5419: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.520 | 1.860 |
| High resolution limit [Å] | 1.770 | 1.770 |
| Rmerge | 0.133 | 0.758 |
| Rmeas | 0.164 | 0.944 |
| Rpim | 0.093 | 0.552 |
| Total number of observations | 183808 | 25595 |
| Number of reflections | 60102 | 8596 |
| <I/σ(I)> | 7.1 | 3.5 |
| Completeness [%] | 82.8 | |
| Redundancy | 3.1 | 3 |
| CC(1/2) | 0.961 | 0.402 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | PEG400, 50mM Tris-HCl, Screened in PEG 8-28% |
