3QKM
Spirocyclic sulfonamides as AKT inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Detector technology | IMAGE PLATE |
Collection date | 2006-03-23 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 47.043, 57.938, 149.981 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.490 - 2.200 |
R-factor | 0.19115 |
Rwork | 0.188 |
R-free | 0.25212 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.007 |
RMSD bond angle | 1.040 |
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 | 2.320 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.160 | 0.380 |
Number of reflections | 19600 | |
<I/σ(I)> | 8.7 | 2.3 |
Completeness [%] | 96.3 | 91.1 |
Redundancy | 4.9 | 5 |
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 |