Table 1.
Statistics for SH3–MIP complex and apo SH3
| Structure | MLK3 SH3–MIP | Apo MLK3 SH3 | MLK3 SH3–NS5A |
|---|---|---|---|
| PDB code | 5K26 | 5K28 | 6AQB |
| Data collection | |||
| Space group | P31 | P3221 | C2 |
| Cell dimensions | |||
| a, b, c (Å) | 64.01, 64.01, 35.20 | 57.89, 57.89, 76.12 | 80.63, 46.06, 49.89 |
| α, β, γ (o) | 90, 90, 120 | 90, 90, 120 | 90, 120.006, 90 |
| Resolution (Å) | 54.43–1.20 (1.27–1.20)a | 50.14–1.49 (1.58–1.49) | 40.26–1.50 (1.59–1.50) |
| Rmerge (%) | 3.9 (41.8) | 7.6 (37.5) | 3.6 (37.6) |
| Rmeas (%) | 5.3 (53.0) | 8.4 (41.6) | 4.7 (44.8) |
| CC1/2b | 99.8 (75.7) | 99.7 (89.0) | 99.8 (85.9) |
| I/σI | 19.5 (2.8) | 11.2 (2.9) | 9.9 (1.6) |
| Completeness (%) | 97.2 (83.1) | 97.9 (95.6) | 90.9 (86.9) |
| Redundancy | 5.3 | 5.3 | 1.8 |
| Refinement | |||
| Resolution (Å) | 1.20 | 1.50 | 1.50 |
| No. of reflections | 49,088 | 23,286 | 81,831 |
| Rwork/Rfree (%) | 13.6/15.8 | 18.6/21.7 | 18.8/22.8 |
| No. atoms | |||
| Protein | Chain A: 583 | Chain A: 508 | Chain A: 530 |
| Phosphate | 5 | 5 | |
| Water | 112 | 145 | 99 |
| r.m.s.d. | |||
| Bond length (Å) | 0.016 | 0.022 | 0.022 |
| Bond angles (°) | 1.683 | 2.042 | 2.202 |
| Ramachandran plot (%) | |||
| Most favoredc | 95.7 | 94.9 | 100.0 |
| Additionally allowed | 4.3 | 5.1 | 0.0 |
| Generously allowed | 0 | 0 | 0 |
| Disallowed | 0 | 0 | 0 |
a Values in parentheses represent the highest resolution shell.
b CC 1/2 is a value for determining the data quality. Its value here is in %.
c From PROCHECK (63).