3R7R
Structure-based design of thienobenzoxepin inhibitors of PI3-Kinase
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 | 2007-05-17 |
Detector | MAR |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 143.792, 67.868, 106.933 |
Unit cell angles | 90.00, 95.40, 90.00 |
Refinement procedure
Resolution | 19.927 - 2.900 |
R-factor | 0.2094 |
Rwork | 0.207 |
R-free | 0.25310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3e8x |
RMSD bond length | 0.011 |
RMSD bond angle | 1.562 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Refinement software | PHENIX (dev_806) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.590 |
High resolution limit [Å] | 2.500 | 5.380 | 2.500 |
Rmerge | 0.042 | 0.023 | 0.549 |
Number of reflections | 34114 | ||
<I/σ(I)> | 15.7 | ||
Completeness [%] | 98.6 | 97.1 | 94.6 |
Redundancy | 2.8 | 2.7 | 2.4 |
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 |
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 |