4DTC
Crystal Structure of DPP-IV with Compound C5
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-D |
| Synchrotron site | APS |
| Beamline | 21-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-22 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 32 |
| Unit cell lengths | 80.466, 80.466, 290.901 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.890 - 3.000 |
| R-factor | 0.2089 |
| Rwork | 0.206 |
| R-free | 0.26770 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hac |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.433 |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 3.110 |
| High resolution limit [Å] | 3.000 | 6.440 | 3.000 |
| Rmerge | 0.066 | 0.029 | 0.621 |
| Number of reflections | 41487 | ||
| <I/σ(I)> | 10.4 | ||
| Completeness [%] | 98.4 | 99.3 | 96.7 |
| Redundancy | 3.2 | 3.8 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | 0.1M MES, 30%(w/v) PEG 1500, 0.01M Betaine hydrochloride, pH 5.5, vapor diffusion, hanging drop, temperature 291K |
