5KCV
Crystal structure of allosteric inhibitor, ARQ 092, in complex with autoinhibited form of AKT1
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.09280 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 44.720, 87.620, 128.790 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 8.000 - 2.700 |
| R-factor | 0.21271 |
| Rwork | 0.210 |
| R-free | 0.26860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mrv 2uvm |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.526 |
| Data reduction software | MOSFLM (v1.0) |
| Data scaling software | SCALA (v1.0) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.700 |
| Rmerge | 0.055 |
| Number of reflections | 13431 |
| <I/σ(I)> | 25.5 |
| Completeness [%] | 92.7 |
| Redundancy | 12 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 16% butanol, 10mM ammonium sulfate, 0.1% 2-mercaptoethanol, 15% ethylene glycol, 50mM Tris, pH 7.5 |
