7NH4
Co-Crystal Structure of Akt1 in Complex with Covalent-Allosteric Akt Inhibitor 3
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) | 0.99999 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.760, 70.950, 91.130 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.560 - 2.300 |
R-factor | 0.2241 |
Rwork | 0.223 |
R-free | 0.24570 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hhg |
RMSD bond length | 0.002 |
RMSD bond angle | 0.494 |
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] | 45.560 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.060 | 1.502 |
Rmeas | 0.064 | 1.614 |
Number of reflections | 21001 | 2463 |
<I/σ(I)> | 15.03 | |
Completeness [%] | 99.9 | 100 |
Redundancy | 7.4 | 7.5 |
CC(1/2) | 0.999 | 0.608 |
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, 12% 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 |