5UBT
CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X06SA |
Synchrotron site | SLS |
Beamline | X06SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-12-12 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 1.0000 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 90.662, 108.603, 142.903 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 37.860 - 2.830 |
R-factor | 0.216 |
Rwork | 0.215 |
R-free | 0.26800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.010 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 86.470 | 3.080 |
High resolution limit [Å] | 2.830 | 2.830 |
Rmerge | 0.030 | 0.441 |
Number of reflections | 34340 | |
<I/σ(I)> | 1 | |
Completeness [%] | 97.1 | 98.3 |
Redundancy | 2.8 | 2.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | NULL |