6BG3
Structure of (3S,4S)-1-benzyl-4-(3-(3-(trifluoromethyl)phenyl)ureido)piperidin-3-yl acetate bound to DCN1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-04-12 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.97950 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 35.169, 96.915, 59.388 |
Unit cell angles | 90.00, 105.50, 90.00 |
Refinement procedure
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.090 |
High resolution limit [Å] | 1.050 | 2.260 | 1.050 |
Rmerge | 0.032 | 0.029 | 0.537 |
Rmeas | 0.039 | 0.034 | 0.653 |
Rpim | 0.021 | 0.018 | 0.367 |
Total number of observations | 571480 | ||
Number of reflections | 176138 | 17852 | 17253 |
<I/σ(I)> | 10.2 | ||
Completeness [%] | 98.9 | 99.2 | 97.2 |
Redundancy | 3.2 | 3.5 | 2.9 |
CC(1/2) | 0.996 | 0.701 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 277 | 6% PEG3350, 0.2M NH4Br |