3GHT
Human aldose reductase in complex with NADP+ and the inhibitor IDD594. Investigation of global effects of radiation damage on protein structure. Third 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 |
Detector technology | CCD |
Collection date | 2007-08-20 |
Detector | ADSC QUANTUM Q315r |
Wavelength(s) | 0.91996 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.446, 66.826, 47.363 |
Unit cell angles | 90.00, 92.20, 90.00 |
Refinement procedure
Resolution | 50.000 - 1.100 |
Rwork | 0.086 |
R-free | 0.11100 |
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 | 1.130 |
High resolution limit [Å] | 1.100 | 1.100 |
Rmerge | 0.027 | 0.257 |
Number of reflections | 119397 | |
<I/σ(I)> | 32.5 | 4.24 |
Completeness [%] | 96.0 | 92.6 |
Redundancy | 3.8 | 3.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 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 |