7PPN
SHP2 catalytic domain in complex with CD28 (183-198) phosphopeptide (pTyr-191, p-Thr-195)
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 | 2020-06-08 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.976200 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 54.190, 82.363, 147.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.270 - 1.900 |
| R-factor | 0.1821 |
| Rwork | 0.180 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3zm0 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.875 |
| 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] | 49.250 | 49.250 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.048 | 0.020 | 1.344 |
| Rmeas | 0.050 | 0.021 | 1.423 |
| Rpim | 0.014 | 0.006 | 0.459 |
| Total number of observations | 341960 | 3074 | 15737 |
| Number of reflections | 26486 | 285 | 1662 |
| <I/σ(I)> | 26.1 | 84 | 1.8 |
| Completeness [%] | 99.9 | 99.7 | 99.5 |
| Redundancy | 12.9 | 10.8 | 9.5 |
| CC(1/2) | 1.000 | 1.000 | 0.646 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 277 | 10% PEG 20000, 100 mM Citrate buffer pH 5.5, 50 mM EDTA |
