3BJM
Crystal structure of human DPP-IV in complex with (1S,3S, 5S)-2-[(2S)-2-AMINO-2-(3-HYDROXYTRICYCLO[3.3.1.13,7]DEC-1- YL)ACETYL]-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (CAS), (1S,3S,5S)-2-((2S)-2-AMINO-2-(3-HYDROXYADAMANTAN-1- YL)ACETYL)-2-AZABICYCLO[3.1.0]HEXANE-3-CARBONITRILE (IUPAC), OR BMS-477118
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS BEAMLINE X29A |
Synchrotron site | NSLS |
Beamline | X29A |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.1 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 65.278, 67.954, 423.816 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.960 - 2.350 |
R-factor | 0.214 |
Rwork | 0.213 |
R-free | 0.25300 |
Structure solution method | MR |
RMSD bond length | 0.006 |
RMSD bond angle | 1.100 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | CNS |
Data quality characteristics
Overall | |
Low resolution limit [Å] | 50.000 |
High resolution limit [Å] | 2.350 |
Number of reflections | 78823 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 |