5O8Q
Crystal structure of R. ruber ADH-A, mutant Y294F, W295A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-12-18 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 103.689, 109.458, 256.653 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.640 - 2.220 |
| R-factor | 0.19463 |
| Rwork | 0.194 |
| R-free | 0.21576 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3jv7 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.426 |
| 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] | 29.740 | 2.250 |
| High resolution limit [Å] | 2.210 | 2.210 |
| Rmerge | 0.168 | 0.680 |
| Rpim | 0.092 | 0.285 |
| Number of reflections | 144348 | 5774 |
| <I/σ(I)> | 7.8 | 2.4 |
| Completeness [%] | 99.0 | 80.9 |
| Redundancy | 7.4 | 5.9 |
| CC(1/2) | 0.995 | 0.763 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 16% PAA, 20mM MgCl2, 0.1 m Tris pH8, 4mM NAD+, 10mM Acetophenone, 7 mg/ml ADH-A |
