5N5S
Crystal structure of aldehyde dehydrogenase 21 (ALDH21) from Physcomitrella patens in complex with NADP+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-05-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 89.380, 165.280, 138.380 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.130 - 2.300 |
| R-factor | 0.185 |
| Rwork | 0.183 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5mz5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.430 |
| High resolution limit [Å] | 2.300 | 2.300 |
| Number of reflections | 91956 | 14371 |
| <I/σ(I)> | 15.1 | 1 |
| Completeness [%] | 99.5 | 97.6 |
| Redundancy | 12.9 | 12.8 |
| CC(1/2) | 0.999 | 0.772 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | protein buffer: 20 mM Tris-HCl buffer pH 8.0, 100 mM NaCl, 1 mM NADP+; precipitant solution: 35% (w/v) PEG 2000-MME |
