1OC2
The structure of NADH in the dTDP-D-glucose dehydratase (RmlB) enzyme
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 120 |
| Detector technology | CCD |
| Collection date | 2001-11-15 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.410, 94.829, 183.543 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.700 * - 1.500 |
| R-factor | 0.173 |
| Rwork | 0.170 |
| R-free | 0.19900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1kep |
| RMSD bond length | 0.019 |
| RMSD bond angle | 0.008 * |
| Data reduction software | MOSFLM |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.19) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 34.700 * | 1.530 |
| High resolution limit [Å] | 1.500 | 1.100 |
| Rmerge | 0.116 | 0.660 |
| Total number of observations | 2567266 * | |
| Number of reflections | 168795 * | |
| <I/σ(I)> | 4.3 | 1.2 |
| Completeness [%] | 98.6 | 98.6 |
| Redundancy | 3.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 5.4 | used microseeding, Allard, S.T., (2002) Structure, 10, 81. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 3.6 (mg/ml) | |
| 2 | 1 | drop | dithiothreitol | 2.5 (mM) | |
| 3 | 1 | drop | NAD+ | 4 (mM) | |
| 4 | 1 | drop | dTDP-xylose | 7 (mM) | |
| 5 | 1 | reservoir | PEG4000 | 35 (%(w/v)) | |
| 6 | 1 | reservoir | citric acid | 0.1 (M) | pH5.4 |
| 7 | 1 | reservoir | ammonium sulfate | 0.3 (M) |
