7PPM
SHP2 catalytic domain in complex with IRS1 (889-901) phosphopeptide (pSer-892, pTyr-896)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
| Synchrotron site | PETRA III, EMBL c/o DESY |
| Beamline | P14 (MX2) |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-08-03 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976200 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 56.139, 80.536, 149.505 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.050 - 1.480 |
| R-factor | 0.1656 |
| Rwork | 0.165 |
| R-free | 0.19610 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zm0 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.041 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.050 | 46.050 | 1.510 |
| High resolution limit [Å] | 1.480 | 8.110 | 1.480 |
| Rmerge | 0.041 | 0.033 | 2.159 |
| Rmeas | 0.042 | 0.036 | 2.242 |
| Rpim | 0.012 | 0.013 | 0.599 |
| Total number of observations | 754810 | 2530 | 37051 |
| Number of reflections | 56601 | 341 | 2749 |
| <I/σ(I)> | 26.9 | 65.1 | 1.5 |
| Completeness [%] | 99.7 | 85.7 | 99.2 |
| Redundancy | 13.3 | 7.4 | 13.5 |
| CC(1/2) | 0.999 | 0.996 | 0.600 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 10% PEG 20000, 100mM Citrate buffer pH 5.5, EDTA 50mM |
