3GHS
Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Second stage of radiation damage.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-08-20 |
| Detector | ADSC QUANTUM Q315r |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 49.368, 66.801, 47.355 |
| Unit cell angles | 90.00, 92.22, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.000 |
| Rwork | 0.081 |
| R-free | 0.09800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1us0 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | AMoRE |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.020 |
| High resolution limit [Å] | 0.980 | 0.980 |
| Rmerge | 0.030 | 0.340 |
| Number of reflections | 164625 | |
| <I/σ(I)> | 28.9 | 2.33 |
| Completeness [%] | 93.9 | 82.7 |
| Redundancy | 3.7 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5 | 277 | The co-crystallization with IDD594 was carried out at room temperature (ratios protein/coenzyme/inhibitor = 1/2/2). pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
