5UL1
The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide 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 | 100.431, 108.814, 136.576 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.130 - 3.000 |
R-factor | 0.193 |
Rwork | 0.190 |
R-free | 0.26000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | in-house model |
RMSD bond length | 0.009 |
RMSD bond angle | 1.110 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.29) |
Phasing software | PHASER |
Refinement software | BUSTER |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.130 | 3.310 |
High resolution limit [Å] | 2.950 | 3.100 |
Rmerge | 0.101 | 0.547 |
Rmeas | 0.111 | 0.598 |
Rpim | 0.045 | 0.240 |
Number of reflections | 31688 | |
<I/σ(I)> | 17.4 | |
Completeness [%] | 95.0 | 100 |
Redundancy | 5.9 | 6.1 |
CC(1/2) | 0.997 | 0.880 |
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 |