4CDE
Human DPP1 in complex with 4-amino-N-((1S)-1-cyano-2-(4-(4- cyanophenyl)phenyl)ethyl)tetrahydropyran-4-carboxamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF |
Synchrotron site | ESRF |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-02-19 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 84.350, 84.350, 224.940 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.400 |
R-factor | 0.19592 |
Rwork | 0.194 |
R-free | 0.24174 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k3b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.249 |
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] | 42.170 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.070 | 0.320 |
Number of reflections | 37102 | |
<I/σ(I)> | 5.8 | 2.35 |
Completeness [%] | 99.7 | 99.7 |
Redundancy | 5.88 | 5.68 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 21% PEG3350, 200MM AMSO4, 100MM NA ACETATE PH 4.5 |