Table 2. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| v-Src SH3 Q128R | v-Src SH3 N117D-V124L | v-Src SH3 W95R-I96T | |
|---|---|---|---|
| Monomer | Monomer | Intertwined dimer | |
| PDB entry | 7ner | 7nes | 7net |
| Beamline | ID30B, ESRF | ID30B, ESRF | XALOC, ALBA |
| Data-collection temperature (K) | 100 | 100 | 100 |
| Wavelength (Å) | 0.9686 | 0.9762 | 0.9791 |
| Resolution range (Å) | 19.08–1.55 (1.60–1.55) | 18.59–1.35 (1.40–1.35) | 19.26–1.50 (1.55–1.50) |
| Space group | P21 | P3221 | P65 |
| a, b, c (Å) | 22.34, 34.98, 31.14 | 37.17, 37.17, 65.82 | 46.65, 46.65, 127.97 |
| α, β, γ (°) | 90, 96.40, 90 | 90, 90, 120 | 90, 90, 120 |
| Total reflections | 18418 (843) | 91544 (4717) | 83941 (2306) |
| Unique reflections | 6888 (337) | 12108 (600) | 24714 (1007) |
| Multiplicity | 2.7 (2.5) | 7.6 (7.9) | 3.4 (2.3) |
| Completeness (%) | 97.9 (94.5) | 100 (100) | 98.3 (83.3) |
| Mean I/σ(I) | 6.5 (1.9) | 18.1 (2.5) | 20.3 (1.9) |
| Wilson B factor (Å2) | 14.77 | 15.79 | 25.26 |
| R merge | 0.049 (0.311) | 0.043 (0.707) | 0.023 (0.377) |
| R meas | 0.052 (0.352) | 0.049 (0.814) | 0.032 (0.522) |
| R p.i.m. | 0.037 (0.249) | 0.018 (0.400) | 0.016 (0.326) |
| CC1/2 | 0.998 (0.831) | 1 (0.922) | 0.999 (0.817) |
| CC* | 1 (0.960) | 1 (0.987) | 1 (0.954) |
| Reflections used in refinement | 6879 (679) | 12056 (1193) | 24655 (2190) |
| Reflections used for R free | 337 (34) | 612 (54) | 1223 (104) |
| R work | 0.147 (0.203) | 0.158 (0.233) | 0.185 (0.241) |
| R free | 0.162 (0.179) | 0.183 (0.234) | 0.194 (0.289) |
| CC(work) | 0.976 (0.935) | 0.973 (0.950) | 0.961 (0.910) |
| CC(free) | 0.972 (0.897) | 0.947 (0.934) | 0.960 (0.880) |
| No. of non-H atoms | |||
| Total | 544 | 546 | 1062 |
| Macromolecules | 478 | 479 | 952 |
| Ligands | 36 | 0 | 97 |
| Solvent | 48 | 67 | 67 |
| No. of protein residues | 60 | 59 | 114 |
| R.m.s.d., bonds (Å) | 0.011 | 0.010 | 0.018 |
| R.m.s.d., angles (°) | 0.96 | 1.00 | 1.60 |
| Ramachandran favoured (%) | 96.55 | 98.21 | 99.09 |
| Ramachandran allowed (%) | 3.45 | 1.79 | 0.91 |
| Ramachandran outliers (%) | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 0.00 | 1.96 | 0.00 |
| Clashscore | 0.00 | 0.00 | 0.52 |
| Average B factor (Å2) | |||
| Overall | 18.69 | 20.71 | 38.46 |
| Macromolecules | 16.67 | 19.31 | 37.56 |
| Ligands | 37.77 | — | 50.64 |
| Solvent | 31.73 | 30.68 | 43.46 |