7NH5
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 6
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SLS BEAMLINE X10SA |
Synchrotron site | SLS |
Beamline | X10SA |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2020-06-22 |
Detector | DECTRIS EIGER2 X 16M |
Wavelength(s) | 0.99998 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.650, 71.410, 91.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 43.970 - 1.900 |
R-factor | 0.2012 |
Rwork | 0.200 |
R-free | 0.22840 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hhg |
RMSD bond length | 0.010 |
RMSD bond angle | 1.083 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.970 | 2.000 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.048 | 1.817 |
Rmeas | 0.050 | 1.885 |
Number of reflections | 36972 | 5186 |
<I/σ(I)> | 25.85 | 1.47 |
Completeness [%] | 100.0 | 100 |
Redundancy | 13.5 | 14.1 |
CC(1/2) | 1.000 | 0.679 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 293 | 1.25 mM Na-acetate, 3.75 mM Na-citrate, 18% v/v PEG 2000 MME, pH 6.5, 3 mg/mL Akt1 (in 25 mM TRIS, 100 mM NaCl, 10% v/v Glycerol, 5 mM DTT, pH 7.5), 1 uL reservoir + 1 uL protein solution |