6HI2
PI3 Kinase Delta in complex with 3{6[(1S,6R)3oxabicyclo[4.1.0]heptan6yl]pyridin2yl}phenol
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 | PIXEL |
| Collection date | 2016-06-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.973 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.740, 64.490, 116.400 |
| Unit cell angles | 90.00, 103.17, 90.00 |
Refinement procedure
| Resolution | 38.000 - 1.900 |
| R-factor | 0.176 |
| Rwork | 0.175 |
| R-free | 0.19600 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.940 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | autoBUSTER |
| Refinement software | BUSTER (2.11.7) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.700 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.034 | 0.784 |
| Number of reflections | 80081 | 7699 |
| <I/σ(I)> | 14.6 | 1.6 |
| Completeness [%] | 99.3 | 98.4 |
| Redundancy | 3.4 | 3.4 |
| CC(1/2) | 0.999 | 0.583 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | Morpheus condition: 0.1 M buffer system 1 pH 6.5, 0.1 M carboxylic acids, 30% ethylene glycol/PEG 8000 |
