2GBF
rat dpp-IV with alkynyl cyanopyrrolidine #1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Detector technology | CCD |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 3 |
Unit cell lengths | 208.171, 208.171, 208.171 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.000 - 3.100 |
Rwork | 0.250 |
R-free | 0.28900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.530 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | CNS |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 3.240 |
High resolution limit [Å] | 3.100 | 6.200 | 3.100 |
Rmerge | 0.125 | 0.061 | 0.531 |
Number of reflections | 54268 | 7011 | 6686 |
<I/σ(I)> | 8.3 | ||
Completeness [%] | 99.8 | ||
Redundancy | 5.7 | 6 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.2 | 290 | 2.8 M ammonium sulfate and 100mM sodium acetate, pH 4.2, VAPOR DIFFUSION, HANGING DROP, temperature 290K |