3HAC
The structure of DPP-4 in complex with piperidine fused imidazopyridine 34
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2005-09-22 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 118.120, 125.496, 136.902 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.000 |
| R-factor | 0.17271 |
| Rwork | 0.171 |
| R-free | 0.20485 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1x70 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.253 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | REFMAC (5.2.0005) |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.080 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.494 | |
| Number of reflections | 137116 | |
| <I/σ(I)> | 7.5 | 1.3 |
| Completeness [%] | 99.7 | 98.1 |
| Redundancy | 6.8 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG 4000, SODIUM ACETATE, TRIS, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
