1O01
Human mitochondrial aldehyde dehydrogenase complexed with crotonaldehyde, NAD(H) and Mg2+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1999-08-29 |
| Detector | BRANDEIS - B4 |
| Wavelength(s) | 0.9786 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 142.133, 150.571, 176.782 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.000 * - 2.150 |
| R-factor | 0.175 |
| Rwork | 0.170 |
| R-free | 0.20700 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1cw3 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.340 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.000 * | 2.230 |
| High resolution limit [Å] | 2.150 | 2.150 |
| Rmerge | 0.059 | 0.136 |
| Total number of observations | 688308 * | |
| Number of reflections | 188672 | |
| <I/σ(I)> | 19.5 | 7.2 |
| Completeness [%] | 90.7 * | 71.9 * |
| Redundancy | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.4 | 20 * | ACES, PEG 6000, Guanidine HCl, MgCl2, DTT, NAD+. Crystal soaked with crotonaldehyde prior to data collection., pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | sodium-ACES | 100 (mM) | pH6.2-6.6 |
| 2 | 1 | reservoir | PEG6000MW | 15-19 (%(w/v)) | |
| 3 | 1 | reservoir | guanidine-HCl | 100 (mM) | |
| 4 | 1 | reservoir | 10 (mM) | ||
| 5 | 1 | reservoir | dithiothreitol | 8 (mM) | |
| 6 | 1 | drop | protein | 8 (mg/ml) |
