8UAR
Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 4b
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 | 2022-08-07 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.95372 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 78.295, 158.177, 272.938 |
| Unit cell angles | 90.00, 91.05, 90.00 |
Refinement procedure
| Resolution | 49.180 - 2.990 |
| R-factor | 0.19384 |
| Rwork | 0.193 |
| R-free | 0.24562 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.687 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.180 | 3.040 |
| High resolution limit [Å] | 2.990 | 2.990 |
| Rmerge | 0.152 | 0.587 |
| Rmeas | 0.179 | 0.691 |
| Rpim | 0.094 | 0.363 |
| Total number of observations | 469362 | 22097 |
| Number of reflections | 133770 | 6345 |
| <I/σ(I)> | 6.2 | 1.7 |
| Completeness [%] | 99.5 | |
| Redundancy | 3.5 | 3.5 |
| CC(1/2) | 0.985 | 0.737 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 293.15 | 0.1M Sodium Citrate tribasic, pH 5.0, 30% Jeffamine ED-2001 |
