9YF2
Crystal structure of PI3Ka H1047R mutant in complex with PRT7140 in allosteric pocket
This is a non-PDB format compatible entry.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, DESY BEAMLINE P11 |
| Synchrotron site | PETRA III, DESY |
| Beamline | P11 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2023-08-24 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 1.03322 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 85.990, 125.780, 167.450 |
| Unit cell angles | 90.00, 91.50, 90.00 |
Refinement procedure
| Resolution | 48.830 - 3.610 |
| R-factor | 0.24238 |
| Rwork | 0.240 |
| R-free | 0.29529 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.538 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.830 | 3.760 |
| High resolution limit [Å] | 3.610 | 3.610 |
| Rmerge | 0.087 | 0.819 |
| Rmeas | 0.102 | 0.957 |
| Rpim | 0.053 | 0.491 |
| Number of reflections | 40827 | 4593 |
| <I/σ(I)> | 13.5 | 2.5 |
| Completeness [%] | 99.2 | 99.8 |
| Redundancy | 7.2 | |
| CC(1/2) | 0.999 | 0.833 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 0.1M MES pH6.50-6.80, 500mM Sodium chloride, 7-9% PEG3350 |
