6B1E
The structure of DPP4 in complex with Vildagliptin
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 | PIXEL |
| Collection date | 2010-11-05 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 118.314, 125.751, 136.865 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 1.770 |
| R-factor | 0.162 |
| Rwork | 0.161 |
| R-free | 0.18590 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.268 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.15) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 136.865 | 136.865 | 1.820 |
| High resolution limit [Å] | 1.770 | 7.920 | 1.770 |
| Rmerge | 0.025 | 0.496 | |
| Rmeas | 0.068 | 0.029 | 0.580 |
| Rpim | 0.026 | 0.011 | 0.221 |
| Total number of observations | 1327581 | 15285 | 96707 |
| Number of reflections | 197793 | 2437 | 14467 |
| <I/σ(I)> | 19.5 | 52.3 | 3.6 |
| Completeness [%] | 99.9 | 99.6 | 99.9 |
| Redundancy | 6.7 | 6.3 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG 4000, SODIUM ACETATE, TRIS, pH 8.0 |
