3QAQ
Crystal structure of PI3K-gamma in complex with triazine-benzimidazole 1
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 | 2008-06-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 145.395, 68.579, 106.501 |
Unit cell angles | 90.00, 94.69, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.900 |
R-factor | 0.2205 |
Rwork | 0.217 |
R-free | 0.26540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1e8y |
RMSD bond length | 0.009 |
RMSD bond angle | 1.032 |
Data reduction software | HKL-2000 |
Data scaling software | SCALEPACK |
Phasing software | EPMR |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 30.000 | 30.000 | 3.000 |
High resolution limit [Å] | 2.900 | 6.230 | 2.900 |
Rmerge | 0.090 | 0.068 | 0.383 |
Number of reflections | 23346 | ||
<I/σ(I)> | 20 | 2.2 | |
Completeness [%] | 99.7 | 99.9 | 97 |
Redundancy | 3.7 | 3.6 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 7.3 | 298 | 21% PEG 3350, 0.1 M Tris pH 7.3, 245 mM ammonium sulfate, 5 mM EDTA, VAPOR DIFFUSION, temperature 298K |