3BTO
HORSE LIVER ALCOHOL DEHYDROGENASE COMPLEXED TO NADH AND (1S,3S)3-BUTYLTHIOLANE 1-OXIDE
Experimental procedure
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE BW7B |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | BW7B |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1996-04 |
| Detector | MARRESEARCH |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.930, 180.200, 86.800 |
| Unit cell angles | 90.00, 106.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.660 |
| R-factor | 0.181 * |
| Rwork | 0.185 |
| R-free | 0.21900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1hld |
| RMSD bond length | 0.020 |
| RMSD bond angle | 0.030 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.690 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.053 | 0.135 |
| Total number of observations | 307946 * | |
| Number of reflections | 155052 | |
| <I/σ(I)> | 12.6 | 5.6 |
| Completeness [%] | 89.8 | 73.6 |
| Redundancy | 2 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Microdialysis * | 7 | 4 * | PROTEIN WAS CRYSTALLIZED BY THE BATCH DIALYSIS METHOD USING MPD AS THE PRECIPITANT AT PH 7.0, 50 MM AMMONIUM N-[TRIS(HYDROXYMETHYL)METHYL]-2 AMINOETHANESULFONATE, WITH 0.66 MM NADH AND 0.76 MM 3-BUTYLTHIOLANE 1-OXIDE., batch dialysis |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | enzyme | 10 (mg/ml) | |
| 2 | 1 | 2 | ammonium N-[tris(hydroxymethyl)methyl]-2-aminoethanesulfonate | 50 (mM) | |
| 3 | 1 | 2 | NADH | 0.66 (mM) | |
| 4 | 1 | 2 | P1 | 0.23 (mM) | or 0.76 mM P3 |
| 5 | 1 | 2 | MPD | 25 (%) |
