4EZJ
Potent and Selective Inhibitors of PI3K-delta: Obtaining Isoform Selectivity from the Affinity Pocket and Tryptophan Shelf
Experimental procedure
| Experimental method | SINGLE |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-03-30 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.97740 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 141.200, 67.120, 104.770 |
| Unit cell angles | 90.00, 97.03, 90.00 |
Refinement procedure
| Resolution | 32.040 - 2.670 |
| R-factor | 0.21 |
| Rwork | 0.207 |
| R-free | 0.26800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1e8x |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.170 |
| Data scaling software | SCALA (3.3.16) |
| Phasing software | PHASER |
| Refinement software | BUSTER-TNT |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 55.068 | 55.068 | 2.820 |
| High resolution limit [Å] | 2.670 | 8.460 | 2.670 |
| Rmerge | 0.021 | 0.440 | |
| Number of reflections | 27486 | ||
| <I/σ(I)> | 14.9 | 28.1 | 1.8 |
| Completeness [%] | 99.0 | 93.4 | 99.9 |
| Redundancy | 3.6 | 3.5 | 3.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289 | PEG 3350, 0.2M NH4SO4, 0.1M Tris-HCl 8.5, vapor diffusion, hanging drop, temperature 289K |
