3C45
Human dipeptidyl peptidase IV/CD26 in complex with a fluoroolefin inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 32-ID |
| Synchrotron site | APS |
| Beamline | 32-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2003-10-24 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 117.888, 125.909, 136.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.050 |
| R-factor | 0.194 |
| Rwork | 0.191 |
| R-free | 0.21800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1x70 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.430 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.120 |
| High resolution limit [Å] | 2.050 | 2.050 |
| Rmerge | 0.077 | 0.428 |
| Number of reflections | 128988 | |
| <I/σ(I)> | 7.8 | 1.2 |
| Completeness [%] | 99.6 | 96.5 |
| Redundancy | 6.74 | 4.56 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | PEG4000, SODIUM ACETATE, TRIS, pH 8.00, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
