4CDC
Human DPP1 in complex with (2S)-2-amino-N-((1S)-1-cyano-2-(4- phenylphenyl)ethyl)butanamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID23-1 |
Synchrotron site | ESRF |
Beamline | ID23-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-04-16 |
Detector | ADSC CCD |
Spacegroup name | P 31 |
Unit cell lengths | 84.276, 84.276, 224.626 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 20.000 - 2.400 |
R-factor | 0.19278 |
Rwork | 0.191 |
R-free | 0.23250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1k3b |
RMSD bond length | 0.008 |
RMSD bond angle | 1.176 |
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] | 75.000 | 2.530 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.150 | 0.560 |
Number of reflections | 67307 | |
<I/σ(I)> | 4.1 | 1.1 |
Completeness [%] | 96.1 | 96.6 |
Redundancy | 1.6 | 1.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 21% PEG3350, 200MM AMSO4, 100MM NA ACETATE PH 4.5 |