6S9W
Crystal Structure of AKT1 in Complex with Covalent-Allosteric AKT Inhibitor 16a
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 | 2018-05-20 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91886 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 70.070, 71.030, 91.340 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 45.670 - 2.300 |
R-factor | 0.2099 |
Rwork | 0.207 |
R-free | 0.26250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6hhg |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.14_3260) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 45.670 | 2.400 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.098 | 1.637 |
Rmeas | 0.102 | 1.705 |
Number of reflections | 19153 | 2451 |
<I/σ(I)> | 15.06 | 1.62 |
Completeness [%] | 91.8 | 100 |
Redundancy | 12.7 | 12.9 |
CC(1/2) | 0.999 | 0.629 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 293 | 1.25 mM Na-acetate, 3.75 mM Na-citrate, 24% v/v PEG 2000 MME, pH 7.0, 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 |