2I78
Crystal structure of human dipeptidyl peptidase IV (DPP IV) complexed with ABT-341, a cyclohexene-constrained phenethylamine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-BM |
| Synchrotron site | APS |
| Beamline | 17-BM |
| Temperature [K] | 200 |
| Detector technology | CCD |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 119.933, 126.419, 127.531 |
| Unit cell angles | 90.00, 100.26, 90.00 |
Refinement procedure
| Resolution | 129.100 - 2.500 |
| Rwork | 0.216 |
| R-free | 0.27500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.341 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
| High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
| Rmerge | 0.078 | 0.038 | 0.389 |
| Number of reflections | 126817 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 98.3 | 99.8 | 85.7 |
| Redundancy | 3.6 | 3.8 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | VAPOR DIFFUSION |
