8TGD
STX-478, a Mutant-Selective, Allosteric Inhibitor bound to H1047R PI3Kalpha
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-1 |
Synchrotron site | ESRF |
Beamline | MASSIF-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-09-09 |
Detector | DECTRIS PILATUS3 2M |
Wavelength(s) | 0.965459 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 86.154, 124.502, 165.418 |
Unit cell angles | 90.00, 92.86, 90.00 |
Refinement procedure
Resolution | 34.420 - 2.928 |
R-factor | 0.2192 |
Rwork | 0.217 |
R-free | 0.25160 |
Structure solution method | FOURIER SYNTHESIS |
RMSD bond length | 0.008 |
RMSD bond angle | 0.890 |
Data reduction software | XDS (20170601) |
Data scaling software | STARANISO (2.3.77) |
Phasing software | BUSTER (2.11.8) |
Refinement software | BUSTER (2.11.8) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 34.420 | 34.420 | 3.335 |
High resolution limit [Å] | 2.928 | 6.985 | 2.928 |
Rmerge | 0.097 | 0.030 | 0.987 |
Rmeas | 0.109 | 0.034 | 1.104 |
Rpim | 0.049 | 0.015 | 0.487 |
Number of reflections | 55994 | 5599 | 5600 |
<I/σ(I)> | 11.52 | 32.47 | 1.72 |
Completeness [%] | 94.1 | 99.5 | 65.3 |
Redundancy | 4.78 | 4.41 | 4.96 |
CC(1/2) | 0.998 | 0.999 | 0.582 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.8 | 293 | 0.5 M NaCl, 0.1 M MES-NaOH pH 6.8, 5% w/v PEG 3350 |