3QKL
Spirochromane 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 | 2006-02-08 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 42.741, 55.720, 91.019 |
Unit cell angles | 90.00, 101.84, 90.00 |
Refinement procedure
Resolution | 20.680 - 1.900 |
R-factor | 0.19594 |
Rwork | 0.193 |
R-free | 0.24299 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.470 |
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 | 0.150 | 0.420 |
Number of reflections | 29146 | |
<I/σ(I)> | 11.1 | 2.5 |
Completeness [%] | 98.2 | 87.9 |
Redundancy | 3.34 | 1.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | Under oil | 7.8 | 293 | 9.7mg/ml protein, 0.6mM GSK-3 beta peptide, 1mM Mg-AMPPNP, 10mM DTT, 22% PEG 4K, 10% Isopropanol, 0.1M Hepes, pH 7.8, Under oil, temperature 293K |