8PA1
Crystal structure of alcohol dehydrogenase/ketoreductase variant from Thermus thermophilus apo form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-01-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.965 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 71.538, 95.455, 79.016 |
| Unit cell angles | 90.00, 108.06, 90.00 |
Refinement procedure
| Resolution | 47.800 - 2.600 |
| R-factor | 0.17998 |
| Rwork | 0.177 |
| R-free | 0.24143 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.503 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.800 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.150 | 0.836 |
| Rmeas | 0.182 | 1.012 |
| Rpim | 0.101 | 0.563 |
| Total number of observations | 11885 | |
| Number of reflections | 31116 | 3805 |
| <I/σ(I)> | 4.7 | 1.4 |
| Completeness [%] | 99.8 | |
| Redundancy | 3.1 | 3.1 |
| CC(1/2) | 0.966 | 0.449 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.8 | 293 | 20 % PEG3350, 0.1 M ammonium sulfate, 0.1 M bis-tris propane pH 7.8 |
