8UAS
Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 1a
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 298 |
| Detector technology | CCD |
| Collection date | 2022-09-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.144, 157.745, 272.429 |
| Unit cell angles | 90.00, 91.06, 90.00 |
Refinement procedure
| Resolution | 49.220 - 2.200 |
| R-factor | 0.1823 |
| Rwork | 0.182 |
| R-free | 0.21000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.502 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.20.1_4487: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.220 | 2.240 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.087 | 0.750 |
| Rmeas | 0.102 | 0.880 |
| Rpim | 0.053 | 0.458 |
| Total number of observations | 1170682 | 55999 |
| Number of reflections | 330537 | 15820 |
| <I/σ(I)> | 8.9 | 1.3 |
| Completeness [%] | 98.9 | |
| Redundancy | 3.5 | 3.5 |
| CC(1/2) | 0.997 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 298.15 | 0.1M Sodium Citrate tribasic, pH 5.0, 30% Jeffamine ED |
