5ISM
Human DPP4 in complex with a novel 5,5,6-tricyclic pyrrolidine inhibitor
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 | CCD |
Collection date | 2007-03-22 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 118.274, 126.029, 137.273 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.930 - 2.000 |
R-factor | 0.16717 |
Rwork | 0.165 |
R-free | 0.20116 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 1.368 |
Data scaling software | SCALEPACK |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.070 |
High resolution limit [Å] | 2.000 | 4.310 | 2.000 |
Rmerge | 0.091 | 0.059 | 0.281 |
Total number of observations | 818067 | ||
Number of reflections | 140437 | ||
<I/σ(I)> | 9.4 | ||
Completeness [%] | 99.9 | 99.3 | 100 |
Redundancy | 5.8 | 5.7 | 5.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 20-25% PEG4000, 200 mM sodium acetate, 100 mM Tris, pH 8.0 |