Table 1.
Data collection and refinement statistics
| DAM21•d-SH2 complex (9F01) | DAM27•d-SH2 complex (9F00) | |
|---|---|---|
| Source | SLS, X06SA | ESRF, ID23-2 |
| Wavelength (Å) | 1.00003 | 0.8731 |
| Resolution range | 48.15–2.73 (2.81–2.73) | 48.96–2.91 (3.01–2.91) |
| Space group | P 21 | P 65 2 2 |
| Unit cell (Å,°) |
76.64 62.29 116.66 90 98.06 90 |
111.33 111.33 205.75 90 90 120 |
| Total reflections | 93,888 (4103) | 677,041 (67967) |
| Unique reflections | 25,843 (1293) | 17,328 (1672) |
| Multiplicity | 3.6 (3.2) | 39.1 (39.9) |
| Completeness, spherical (%)a | 87.9 (51.1) | 99.7 (98.1) |
| Completeness, ellipsoidal (%)a | 95.7 (88.7) | n.a. |
| Mean I/sigma(I) | 6.9 (2.3) | 15.7 (0.8) |
| Wilson B-factor (Å2) | 36.76 | 84.31 |
| R-merge | 0.146 (0.810) | 0.270 (3.634) |
| R-meas | 0.171 (0.968) | 0.273 (3.680) |
| R-pim | 0.087 (0.520) | 0.043 (0.577) |
| CC1/2 | 0.987 (0.530) | 0.999 (0.526) |
| Refl. used in refinement | 25,777 (3412) | 17,285 (1672) |
| Refl. used for R-free | 644 (39) | 859 (82) |
| R-work | 0.2221 (0.2370) | 0.2094 (0.3647) |
| R-free | 0.2704 (0.2981) | 0.2565 (0.3794) |
| Non-hydrogen atoms | 6102 | 3012 |
| Macromolecules | 5972 | 2999 |
| Ligands | 4 | 0 |
| Solvent | 126 | 13 |
| Protein residues | 768 | 387 |
| RMSD bonds (Å) | 0.007 | 0.010 |
| RMSD angles (°) | 1.17 | 1.34 |
| Ramachandran favored (%) | 96.98 | 94.59 |
| Ramachandran allowed (%) | 2.75 | 2.70 |
| Ramachandran outliers (%) | 0.27 | 2.70 |
| Rotamer outliers (%) | 2.81 | 6.41 |
| Clashscore | 10.34 | 14.13 |
| Average B-factor (Å2) | 39.65 | 87.73 |
| Macromolecules (Å2) | 41.69 | 89.20 |
| Ligands (Å2) | 38.20 | – |
| Solvent (Å2) | 27.11 | 68.01 |
| TLS groups | 8 | 4 |
Statistics for the highest-resolution shell are shown in parentheses.
aDAM21•d-SH2 dataset was corrected by STARANISO85 for anisotropic diffraction. Cut-offs used direction 0.477 a* + 0.511 b* + 0.715 c* for best diffraction (2.73 Å), −0.725 a* + 0.689 c* for worst diffraction (3.44 Å).