Table 1.
Data collection and refinement statistics
| p120RasGAP C-SH2 | p120RasGAP C-SH2 bound to p190RhoGAP phosphopeptide | |
|---|---|---|
| Data collection | ||
| PDB accession code | 6WAX | 6WAY |
| Wavelength (Å) | 0.97920 | 0.97920 |
| Resolution range (Å) | 50–1.50 (1.55–1.50) | 30–1.50 (1.55–1.50) |
| Space group | P 21 21 21 | C 2 2 21 |
| Cell dimensions | ||
| a, b, c (Å) | 52.5, 65.6, 71.6 | 63.1, 83.9, 54.2 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Unique reflections | 40,194 | 23,209 |
| Multiplicity | 11.7 (7.0) | 21.2 (8.6) |
| Completeness (%) | 100 (99.9) | 100 (99.8) |
| Mean I/σI | 24.1 (2.0) | 23.6 (2.0) |
| Wilson B factor (Å2) | 22.6 | 18.7 |
| Rpim (%) | 2.8 (40.7) | 3.1 (29.3) |
| CC½ | 0.993 (0.689) | 0.995 (0.806) |
| CC* | 0.998 (0.903) | 0.999 (0.945) |
| Refinement | ||
| Resolution range (Å) | 48.4–1.50 (1.54–1.50) | 27.3–1.50 (1.57–1.50) |
| Reflections used in refinement | 40,121 (2590) | 23,164 (2606) |
| Reflections used for Rfree | 1943 (126) | 1148 (130) |
| Reflections used for Rfree (%) | 4.84 | 4.96 |
| Rwork (%) | 17.9 (28.5) | 16.5 (24.8) |
| Rfree (%) | 19.7 (29.7) | 19.0 (27.8) |
| No. of non-hydrogen atoms | 2077 | 1188 |
| SH2 domains | 1800 | 921 |
| Peptide | 70 | |
| Water | 243 | 197 |
| Other solvent | 34 | |
| No. protein residues | 207 (105 chain A, 102 chain B) | 116 (106 SH2, 10 peptide) |
| Residue | ||
| p120RasGAP SH2 | 340–444, 343–444 | 339–444 |
| p190RhoGAP phosphopeptide | 1085–1094 | |
| RMSD | ||
| Bond lengths (Å) | 0.006 | 0.005 |
| Bond angles (°) | 0.872 | 0.809 |
| Ramachandran plot (%) | ||
| Favored | 98.0 | 98.1 |
| Allowed | 2.0 | 1.9 |
| Outliers | 0 | 0 |
| Rotamer outliers (%) | 1.0 | 0 |
| MolProbity clashscore | 5.27 | 2.08 |
| Average B factor (Å2) | 32.6 | 27.5 |
| SH2 domains | 30.9 | 24.4 |
| Copies A, B | 29.6, 32.3 | |
| Peptide | 34.9 | |
| Water | 42.3 | 39.3 |