1JA9
Crystal structure of 1,3,6,8-tetrahydroxynaphthalene reductase in complex with NADPH and pyroquilon
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 5ID-B |
| Synchrotron site | APS |
| Beamline | 5ID-B |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 1998-02-05 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.963 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 94.800, 94.800, 71.200 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.500 |
| R-factor | 0.189 * |
| Rwork | 0.189 |
| R-free | 0.22100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1G0O with NADPH and pyroquilon removed from the model. |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.530 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | X-PLOR (3.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.079 | 0.381 * |
| Total number of observations | 487876 * | |
| Number of reflections | 51109 * | |
| <I/σ(I)> | 22.8 | 1.9 |
| Completeness [%] | 97.5 | 71.6 |
| Redundancy | 9.5 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7 * | 4 * | Li2SO4, HEPES, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | 1.5 (M) | ||
| 2 | 1 | reservoir | HEPES-NaOH | 0.1 (M) | |
| 3 | 1 | drop | protein | 20 (mg/ml) | |
| 4 | 1 | drop | NADPH | 10 (mM) | |
| 5 | 1 | drop | pyroquilon | 2 (mM) | |
| 6 | 1 | drop | Tris-HCl | 50 (mM) |
