8UAT
Thermus scotoductus SA-01 Ene-reductase Compound 3b Complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2022-08-10 |
| Detector | DECTRIS PILATUS 200K |
| Wavelength(s) | 0.95374 |
| Spacegroup name | P 1 |
| Unit cell lengths | 97.852, 100.471, 100.407 |
| Unit cell angles | 89.80, 65.75, 89.92 |
Refinement procedure
| Resolution | 48.750 - 2.760 |
| R-factor | 0.2335 |
| Rwork | 0.233 |
| R-free | 0.27140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.013 |
| 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] | 48.750 | 2.800 |
| High resolution limit [Å] | 2.750 | 2.750 |
| Rmerge | 0.222 | 1.234 |
| Rmeas | 0.287 | 1.614 |
| Rpim | 0.179 | 1.024 |
| Total number of observations | 201370 | 5252 |
| Number of reflections | 86497 | 2582 |
| <I/σ(I)> | 2.8 | 0.4 |
| Completeness [%] | 94.9 | |
| Redundancy | 2.3 | 2 |
| CC(1/2) | 0.956 | 0.164 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 298.15 | 15% isopropanol, 0.1 M sodium citrate, pH 5, containing 10% w/v PEG10000 |
