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 | 0.1959 |
Rwork | 0.193 |
R-free | 0.25300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | In-house structure |
RMSD bond length | 0.010 |
RMSD bond angle | 1.100 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.17) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (2.11.6) |
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 |