8TDU
STX-478, a Mutant-Selective, Allosteric Inhibitor bound to PI3Kalpha
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SPRING-8 BEAMLINE BL45XU |
Synchrotron site | SPring-8 |
Beamline | BL45XU |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2022-07-15 |
Detector | RIGAKU JUPITER 210 |
Wavelength(s) | 1.00000 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 86.340, 124.720, 165.840 |
Unit cell angles | 90.00, 92.80, 90.00 |
Refinement procedure
Resolution | 48.770 - 3.110 |
R-factor | 0.21098 |
Rwork | 0.208 |
R-free | 0.26653 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.003 |
RMSD bond angle | 0.970 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0405) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.770 | 3.190 |
High resolution limit [Å] | 3.110 | 3.110 |
Rmerge | 0.088 | 0.841 |
Rmeas | 0.095 | 0.908 |
Rpim | 0.036 | 0.340 |
Total number of observations | 31345 | |
Number of reflections | 63223 | 4440 |
<I/σ(I)> | 14.4 | 2.3 |
Completeness [%] | 100.0 | |
Redundancy | 6.9 | 7.1 |
CC(1/2) | 0.999 | 0.786 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 298 | 0.1 M MES pH 6.8, 500mM NaCl, 8% w/v PEG 3350 |