4EZK
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 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Detector technology | CCD |
Collection date | 2011-12-01 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 140.730, 67.190, 106.020 |
Unit cell angles | 90.00, 96.76, 90.00 |
Refinement procedure
Resolution | 34.392 - 2.803 |
R-factor | 0.2437 |
Rwork | 0.243 |
R-free | 0.25330 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1e8x |
RMSD bond length | 0.009 |
RMSD bond angle | 1.463 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | PHENIX (1.8_1066) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.392 | 34.392 | 2.950 |
High resolution limit [Å] | 2.800 | 8.860 | 2.800 |
Rmerge | 0.018 | 0.331 | |
<I/σ(I)> | 22.5 | 32 | 2.1 |
Completeness [%] | 95.6 | 96.8 | 91 |
Redundancy | 3.2 | 3.4 | 3.2 |
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 |