5ITD
Crystal structure of PI3K alpha with PI3K delta inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.2 |
| Synchrotron site | ALS |
| Beamline | 5.0.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-06-04 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 104.645, 107.352, 134.502 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.760 - 3.020 |
| R-factor | 0.2021 |
| Rwork | 0.200 |
| R-free | 0.24060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | In-house structure |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.440 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.21.2_5419) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.760 | 48.760 | 2.970 |
| High resolution limit [Å] | 2.820 | 8.920 | 2.820 |
| Rmerge | 0.075 | 0.029 | 0.796 |
| Rmeas | 0.080 | 0.032 | 0.856 |
| Rpim | 0.030 | 0.012 | 0.312 |
| Total number of observations | 268859 | 8686 | 39898 |
| Number of reflections | 36718 | ||
| <I/σ(I)> | 20.4 | 57.7 | 2.6 |
| Completeness [%] | 98.4 | 99.4 | 100 |
| Redundancy | 7.3 | 6.6 | 7.4 |
| CC(1/2) | 0.999 | 0.999 | 0.807 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 303.15 | 3 uL of protein was mixed with 5 uL of well solution containing 12% PEG 3350 and 120 mM potassium thiocyanate |
