Table 2.
Data collection and refinement statistics.
| Human MDM2-419–C-UbcH5B–Ub | Cat MDM2-422–C-pS429-UbcH5B–Ub | Cat MDM2-422–C-S429E-UbcH5B–Ub | Cat MDM2-422–C-S429E | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P61 | P1 | P21 | P21 |
| Cell dimensions | ||||
| a, b, c (Å) | 129.7, 129.7, 70.5 | 54.6, 56.4, 60.7 | 56.5, 163.9, 70.6 | 29.2, 39.8, 104.4 |
| α, β, γ (°) | 90, 90, 120 | 66.44, 69.44, 89.1 | 90, 96.03, 90 | 90, 93.4, 90 |
| Resolution (Å) | 112–1.41 (1.43–1.41)a | 29.2–1.83 (1.88–1.83) | 70–2.18 (2.22–2.18) | 23.53–1.21 (1.24–1.21) |
| Rmerge (%) | 4.7 (66.4) | 4.0 (26.0) | 9.4 (71.1) | 10.0 (84.5) |
| I/σI | 19.2 (1.9) | 10.2 (1.4) | 9.4 (1.6) | 5.1 (1.1) |
| Completeness (%) | 100 (99.6) | 95.8 (82.3) | 98.8 (98.3) | 98.3 (98.2) |
| Redundancy | 8.9 (6.0) | 1.8 (1.8) | 3.4 (3.5) | 3.2 (3.1) |
| CC (1/2) | 1.0 (0.542) | 0.996 (0.539) | 0.994 (0.56) | 0.991 (0.608) |
| Wilson B (Å2) | 17.89 | 30.93 | 31.0 | 10.43 |
| Refinement | ||||
| Resolution (Å) | 112–1.41 | 29.2–1.83 | 70–2.18 | 23.53–1.21 |
| No. of reflections | 129,794 | 49,057 | 65,509 | 71,796 |
| Rwork/Rfree | 0.139/0.173 | 0.211/0.242 | 0.166/0.227 | 0.171/0.212 |
| No. of atoms | ||||
| Protein | 4,619 | 4,527 | 9,072 | 2,045 |
| Ligand/ion | 16 | 4 | 68 | 14 |
| Water | 546 | 180 | 420 | 243 |
| B factors | ||||
| Protein | 25.83 | 38.54 | 38.43 | 16.31 |
| Ligand/ion | 38.31 | 28.80 | 44.73 | 22.49 |
| Water | 39.75 | 37.52 | 36.94 | 26.88 |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.005 | 0.004 | 0.007 | 0.005 |
| Bond angles (°) | 0.743 | 1.271 | 0.857 | 0.705 |
| Ramachandran | ||||
| Favored (%) | 97.7 | 96.3 | 96.9 | 95.4 |
| Outlier (%) | 0 | 0 | 0 | 0 |
aValues within the parentheses are for highest-resolution shell.