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 |