7PPL
SHP2 catalytic domain in complex with IRS1 (625-639) phosphopeptide (pTyr-632, pSer-636)
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 | 54.886, 81.802, 147.629 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.580 - 1.530 |
| R-factor | 0.177 |
| Rwork | 0.176 |
| R-free | 0.19720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zm0 |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.376 |
| 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] | 73.810 | 73.810 | 1.560 |
| High resolution limit [Å] | 1.530 | 8.380 | 1.530 |
| Rmerge | 0.055 | 0.026 | 1.003 |
| Rmeas | 0.057 | 0.027 | 1.043 |
| Rpim | 0.016 | 0.008 | 0.281 |
| Total number of observations | 669091 | 4405 | 33413 |
| Number of reflections | 50545 | 365 | 2474 |
| <I/σ(I)> | 24.3 | 92.8 | 2.5 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 13.2 | 12.1 | 13.5 |
| CC(1/2) | 1.000 | 0.999 | 0.885 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 10% PEG 20000, 100mM HEPES buffer pH 7.5, 50mM EDTA |
