5UKJ
The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 100.186, 109.432, 136.148 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.010 - 2.800 |
R-factor | 0.19 |
Rwork | 0.187 |
R-free | 0.25200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in-house |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.28) |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.010 | 2.860 |
High resolution limit [Å] | 2.710 | 2.710 |
Rmerge | 0.086 | 0.752 |
Rmeas | 0.094 | 0.820 |
Rpim | 0.038 | 0.325 |
Number of reflections | 38867 | |
<I/σ(I)> | 17.5 | |
Completeness [%] | 94.4 | 99.7 |
Redundancy | 6.1 | 6.3 |
CC(1/2) | 0.999 | 0.802 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.2 | 303.15 | 3 UL OF PROTEIN WAS MIXED WITH 5 UL OF WELL SOLUTION CONTAINING 12% PEG 3350 AND 120 MM POTASSIUM THIOCYANATE, PH 7.2, VAPOR DIFFUSION, HANGING DROP, |