Table 2. Crystallographic refinement statistics.
Values in parentheses are for the highest resolution shell.
| MBP-SUFU-FL (PDB entry 4bl8) | MBP-SUFU- crystal form I (PDB entry 4bl9) | MBP-SUFU- crystal form II (PDB entry 4bla) | MBPA216H_K220H-SUFU-W61D_L62S_G63F_P453A_454456_K457AGLI1p (PDB entry 4blb) | MBPA216H_K220H-SUFU-W61D_L62S_G63F_P453A_454456_K457AGLI3p (PDB entry 4bld) | |
|---|---|---|---|---|---|
| Resolution () | 48.663.04 (3.113.04) | 29.482.80 (2.862.80) | 39.583.50 (3.683.50) | 19.982.80 (2.872.80) | 19.942.80 (2.872.80) |
| Completeness (%) | 99.9 | 98.6 | 99.9 | 98.2 | 99.0 |
| No. of reflections in working set | 34582 (2139) | 85749 (5328) | 46271 (6432) | 82980 (5887) | 83347 (5599) |
| No. of reflections in test set | 2198 (123) | 2191 (137) | 2462 (362) | 1963 (151) | 1975 (135) |
| Final R cryst (%) | 20.0 (34.8) | 20.0 (33.0) | 25.9 (39.3) | 19.7 (29.8) | 20.1 (30.0) |
| Final R free (%) | 24.6 (40.6) | 23.4 (38.3) | 29.3 (42.7) | 23.4 (34.7) | 23.4 (35.0) |
| No. of fusion protein molecules in asymmetric unit | 2 | 4 | 4 | 4 | 4 |
| No. of non-H atoms† | |||||
| Protein | 11449 [5760] | 22691 [11369] | 22889 [11577] | 22792 [11441] | 22792 [11441] |
| Peptide | 0 | 0 | 0 | 253 | 228 |
| Maltose | 46 | 92 | 0 | 92 | 92 |
| Zn2+ ion | 0 | 0 | 0 | 4 | 4 |
| Total | 11495 | 22783 | 22889 | 23141 | 23116 |
| R.m.s. deviations‡ | |||||
| Bond lengths () | 0.01 [0.01] | 0.01 [0.01] | 0.01 [0.01] | 0.01 [0.01] | 0.01 [0.01] |
| Bond angles () | 0.90 [0.97] | 0.85 [0.92] | 1.25 [1.25] | 0.10 [1.05] | 1.14 [1.11] |
| Chirality (3) | 0.055 [0.062] | 0.046 [0.051] | 0.058 [0.059] | 0.041 [0.044] | 0.069 [0.067] |
| Planarity () | 0.004 [0.005] | 0.005 [0.005] | 0.011 [0.011] | 0.005 [0.005] | 0.006 [0.005] |
| Dihedral angles () | 13.39 [14.22] | 12.52 [13.17] | 11.90 [12.81] | 11.38 [11.81] | 12.48 [12.55] |
| B factors† (2) | |||||
| Protein | 106 [109, 103] | 71 [76, 67] | 178 [242, 115] | 100 [92, 107] | 97 [91, 103] |
| Peptide | N/A | N/A | N/A | 95 | 90 |
| Maltose | 73 | 60 | N/A | 67 | 66 |
| Zn2+ ion | N/A | N/A | N/A | 88 | 68 |
| ML estimate for coordinate error ()/phase error () | 0.43/26.4 | 0.36/26.4 | 0.61/32.2 | 0.41/28.4 | 0.39/28.6 |
| Ramachandran plot‡ (%) | |||||
| Favoured | 98.0 [99.3, 96.8] | 98.0 [98.8, 97.2] | 97.8 [99.0, 96.7] | 97.8 [98.8, 96.9] | 97.8 [98.3, 97.4] |
| Allowed | 2.0 [0.7, 3.2] | 1.9 [1.2, 2.5] | 1.9 [1.0, 2.7] | 2.1 [1.2, 2.8] | 2.2 [1.7, 2.6] |
| Outliers | 0.0 [0.0, 0.0] | 0.1 [0.0, 0.3] | 0.3 [0.0, 0.6] | 0.1 [0.0, 0.3] | 0.0 [0.0, 0.0] |
†
Values relative to the MBP and SUFU moieties of the MBP fusion proteins are shown in square brackets.
‡
Values relative to the MBP and SUFU (including GLI peptides, if present) moieties of the MBP fusion proteins are shown in square brackets.