5L72
PI3 kinase delta in complex with N-[6-(5-methanesulfonamido-6-methoxypyridin-3-yl)-1,3-dihydro-2-benzofuran-4-yl]-2-(morpholin-4-yl)acetamide
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 | 2011-04-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.400, 64.360, 115.830 |
| Unit cell angles | 90.00, 102.88, 90.00 |
Refinement procedure
| Resolution | 112.920 - 3.060 |
| R-factor | 0.1778 |
| Rwork | 0.172 |
| R-free | 0.27740 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | BUSTER (2.11.6) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 113.000 | 3.070 |
| High resolution limit [Å] | 3.060 | 3.060 |
| Rmerge | 0.139 | 0.563 |
| Number of reflections | 65937 | |
| <I/σ(I)> | 9.5 | 2.5 |
| Completeness [%] | 97.4 | 100 |
| Redundancy | 3.5 | 3.6 |
| CC(1/2) | 0.986 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293 | Vapour diffusion using Morpheus screen with crystal seeding |
