4DNG
Crystal structure of putative aldehyde dehydrogenase from Bacillus subtilis subsp. subtilis str. 168
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 | 2011-07-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 64.205, 90.522, 86.863 |
| Unit cell angles | 90.00, 108.44, 90.00 |
Refinement procedure
| Resolution | 19.840 - 2.500 |
| R-factor | 0.1852 |
| Rwork | 0.182 |
| R-free | 0.25580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3r64 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.399 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.1.4) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
| High resolution limit [Å] | 2.300 | 6.240 | 2.300 |
| Rmerge | 0.074 | 0.050 | 0.824 |
| Number of reflections | 41160 | ||
| <I/σ(I)> | 11.1 | ||
| Completeness [%] | 97.9 | 90.1 | 83 |
| Redundancy | 5.3 | 4.9 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.2M ammonium acetate, 0.1M Tris, pH 8.5, 25% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
