3OW3
Discovery of dihydrothieno- and dihydrofuropyrimidines as potent pan Akt inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-06-15 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 58.249, 79.463, 98.118 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 23.490 - 1.900 |
| R-factor | 0.16626 |
| Rwork | 0.164 |
| R-free | 0.20981 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1atp |
| RMSD bond length | 0.028 |
| RMSD bond angle | 2.098 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.067 | 0.151 |
| Number of reflections | 32859 | |
| <I/σ(I)> | 13.9 | 5.4 |
| Completeness [%] | 90.0 | 56.1 |
| Redundancy | 6.6 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 277 | 6.6mg/ml PKA with 0.25mM PKI, 50mM bicine, 150mM ammonium acetate, 2mM DTT, 8% PEG400, 11% methanol, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
