5ISM
Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2007-03-22 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 118.274, 126.029, 137.273 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.930 - 2.000 |
| R-factor | 0.16717 |
| Rwork | 0.165 |
| R-free | 0.20116 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.368 |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
| Rmerge | 0.091 | 0.059 | 0.281 |
| Total number of observations | 818067 | ||
| Number of reflections | 140437 | ||
| <I/σ(I)> | 9.4 | ||
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 5.8 | 5.7 | 5.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 20-25% PEG4000, 200 mM sodium acetate, 100 mM Tris, pH 8.0 |
