5OD3
Crystal structure of R. ruber ADH-A, mutant Y54G, L119Y
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-02-16 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 65.555, 105.969, 108.076 |
| Unit cell angles | 90.00, 91.37, 90.00 |
Refinement procedure
| Resolution | 29.560 - 1.830 |
| R-factor | 0.16942 |
| Rwork | 0.168 |
| R-free | 0.19503 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3jv7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.481 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0158) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.560 | 1.860 |
| High resolution limit [Å] | 1.830 | 1.830 |
| Rmerge | 0.077 | 0.561 |
| Rpim | 0.072 | 0.509 |
| Number of reflections | 127660 | 5876 |
| <I/σ(I)> | 7.3 | 1.7 |
| Completeness [%] | 98.8 | 91.9 |
| Redundancy | 3.4 | 3 |
| CC(1/2) | 0.995 | 0.524 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 18% (w/v) PAA5100, 0.1 M Tris pH 8, 4 mM NAD+, 10 mM MgCl2, 7.5 mM 4'-Bromo-trifluoroacetophenone, 8 mg/ml ADH-A |
