3DPD
Achieving multi-isoform PI3K inhibition in a series of substituted 3,4-Dihydro-2H-benzo[1,4]oxazines
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SRS BEAMLINE PX14.2 |
| Synchrotron site | SRS |
| Beamline | PX14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-07-03 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.979 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.230, 67.770, 105.870 |
| Unit cell angles | 90.00, 95.96, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.850 |
| Rwork | 0.242 |
| R-free | 0.31800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8y |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.083 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 105.409 | 3.000 |
| High resolution limit [Å] | 2.850 | 2.850 |
| Rmerge | 0.091 | 0.509 |
| Total number of observations | 10050 | |
| Number of reflections | 22970 | |
| <I/σ(I)> | 5.4 | 1.4 |
| Completeness [%] | 97.4 | 98.5 |
| Redundancy | 3 | 3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.25 | 290 | 19% PEG 4000, 0.25M (NH4)2SO4, 0.1M TRIS PH 7.2 , pH 7.25 , VAPOR DIFFUSION, HANGING DROP, temperature 290K |
