3TOX
Crystal structure of a short chain dehydrogenase in complex with NAD(P) from Sinorhizobium meliloti 1021
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 | 2011-08-12 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9791 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 122.975, 122.942, 139.818 |
| Unit cell angles | 90.00, 90.03, 90.00 |
Refinement procedure
| Resolution | 43.470 - 1.930 |
| R-factor | 0.20287 |
| Rwork | 0.200 |
| R-free | 0.25475 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1rwd |
| RMSD bond length | 0.023 |
| RMSD bond angle | 2.015 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.000 |
| High resolution limit [Å] | 1.930 | 1.930 |
| Rmerge | 0.078 | 0.345 |
| Number of reflections | 135387 | |
| <I/σ(I)> | 8.5 | 3 |
| Completeness [%] | 87.0 | 86.2 |
| Redundancy | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2 M Magnesium chloride hexahydrate, 0.1M Tris pH 8.5, 30% PEG 4000, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
