4ZOP
Co-crystal Structure of Lipid Kinase PI3K alpha with a selective phosphatidylinositol-3 kinase alpha 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) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 104.812, 106.558, 134.788 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.490 - 2.620 |
R-factor | 0.1957 |
Rwork | 0.193 |
R-free | 0.25800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4jps |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | Aimless (0.3.3) |
Phasing software | PHASER (2.5.6) |
Refinement software | BUSTER-TNT |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.490 | 47.490 | 2.930 |
High resolution limit [Å] | 2.620 | 5.850 | 2.620 |
Rmerge | 0.070 | 0.031 | 0.622 |
Rpim | 0.028 | 0.013 | 0.243 |
Total number of observations | 340332 | 30134 | 96843 |
Number of reflections | 46254 | ||
<I/σ(I)> | 21 | 49.1 | 3.4 |
Completeness [%] | 100.0 | 99.8 | 100 |
Redundancy | 7.4 | 6.9 | 7.5 |
CC(1/2) | 0.999 | 0.999 | 0.876 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 303 | 12% PEG 3350, 120MM KSCN, 6UL PROTEIN TO 4UL WELL WITH STREAK SEEDING AT 18C , PH 7.5, VAPOR DIFFUSION, HANGING DROP |