4DSA
Crystal Structure of DPP-IV with Compound C1
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 | 78.676, 78.676, 289.849 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.370 - 3.250 |
| R-factor | 0.2019 |
| Rwork | 0.198 |
| R-free | 0.26610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hac |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.300 |
| 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 | 3.370 |
| High resolution limit [Å] | 3.250 | 6.980 | 3.250 |
| Rmerge | 0.065 | 0.037 | 0.650 |
| Number of reflections | 30858 | ||
| <I/σ(I)> | 10 | ||
| Completeness [%] | 97.3 | 94 | 100 |
| Redundancy | 3.7 | 3.4 | 3.7 |
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 |
