4F3X
Crystal structure of putative aldehyde dehydrogenase from Sinorhizobium meliloti 1021 complexed with NAD
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-03-23 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.075 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 85.438, 96.905, 121.811 |
| Unit cell angles | 90.00, 89.98, 90.00 |
Refinement procedure
| Resolution | 19.910 - 2.010 |
| R-factor | 0.1828 |
| Rwork | 0.180 |
| R-free | 0.23260 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dal |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.320 |
| Data reduction software | HKL-3000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.040 |
| High resolution limit [Å] | 2.010 | 5.450 | 2.010 |
| Rmerge | 0.095 | 0.036 | 0.806 |
| Number of reflections | 126866 | ||
| <I/σ(I)> | 7 | ||
| Completeness [%] | 95.8 | 99.9 | 70.2 |
| Redundancy | 3.3 | 3.7 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.2M ammonium acetate, 0.1M Bis-Tris-HCl, pH 5.5, 25% PEG3350. Overnight soak with 10mM NAD, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
