4CDD
Human DPP1 in complex with (2S)-N-((1S)-1-cyano-2-(4-(4-cyanophenyl) phenyl)ethyl)piperidine-2-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF |
Synchrotron site | ESRF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-05-31 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 84.291, 84.291, 221.114 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 44.070 - 2.350 |
R-factor | 0.18915 |
Rwork | 0.187 |
R-free | 0.22302 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k3b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.150 |
Data reduction software | MOSFLM |
Data scaling software | SCALA |
Phasing software | MOLREP |
Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.100 | 2.410 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.080 | 0.580 |
Number of reflections | 38846 | |
<I/σ(I)> | 7 | 1.5 |
Completeness [%] | 99.5 | 99.8 |
Redundancy | 3.4 | 3.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 21% PEG3350, 200MM AMSO4, 100MM NA ACCETATE PH 4.5 |