7POS
PI3 kinase delta in complex with 5-(3,6-dihydro-2H-pyran-4-yl)-2-methoxy-N-(5-{3-[4-(propan-2-yl)piperazin-1-yl]prop-1-yn-1-yl}pyridin-3-yl)pyridine-3-sulfonamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID29 |
Synchrotron site | ESRF |
Beamline | ID29 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-09-04 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.250, 64.490, 116.490 |
Unit cell angles | 90.00, 102.44, 90.00 |
Refinement procedure
Resolution | 58.490 - 2.493 |
R-factor | 0.1891 |
Rwork | 0.187 |
R-free | 0.23600 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.009 |
RMSD bond angle | 0.940 |
Data reduction software | XDS |
Data scaling software | Aimless |
Refinement software | BUSTER (2.11.7 (6-FEB-2020)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 58.490 | 2.580 |
High resolution limit [Å] | 2.490 | 2.490 |
Rmerge | 0.048 | 0.589 |
Number of reflections | 35797 | 3383 |
<I/σ(I)> | 14.2 | 1.8 |
Completeness [%] | 98.8 | 95.2 |
Redundancy | 3.4 | |
CC(1/2) | 0.999 | 0.614 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Morpheus screen condition G2: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |