MOLPROBITY analysis of glut1 homology models
| . | WT . | Gly286Asp . | ΔIle435 . | 1SUK . |
|---|---|---|---|---|
| Clashscore* (percentile†) | 16.58 (49th) | 17.65 (44th) | 15.54 (55th) | 75.37 (0) |
| Poor rotamers, % | 2.03 | 1.52 | 2.54 | 5.58 |
| Ramachandran outliers, % | 0.00 | 0.00 | 0.00 | 1.84 |
| Ramachandran favored, % | 95.93 | 96.36 | 97.00 | 88.98 |
| Cβ deviations > 0.25Å | 20 | 21 | 17 | 27 |
| MolProbity score‡ (percentile§) | 2.23 (55th) | 2.13 (64th) | 2.18 (60th) | 3.49 (2nd) |
| Residues with bad bonds, % | 0.00 | 0.00 | 0.00 | 1.42 |
| Residues with bad angles, % | 0.21 | 0.43 | 0.21 | 3.25 |
| . | WT . | Gly286Asp . | ΔIle435 . | 1SUK . |
|---|---|---|---|---|
| Clashscore* (percentile†) | 16.58 (49th) | 17.65 (44th) | 15.54 (55th) | 75.37 (0) |
| Poor rotamers, % | 2.03 | 1.52 | 2.54 | 5.58 |
| Ramachandran outliers, % | 0.00 | 0.00 | 0.00 | 1.84 |
| Ramachandran favored, % | 95.93 | 96.36 | 97.00 | 88.98 |
| Cβ deviations > 0.25Å | 20 | 21 | 17 | 27 |
| MolProbity score‡ (percentile§) | 2.23 (55th) | 2.13 (64th) | 2.18 (60th) | 3.49 (2nd) |
| Residues with bad bonds, % | 0.00 | 0.00 | 0.00 | 1.42 |
| Residues with bad angles, % | 0.21 | 0.43 | 0.21 | 3.25 |
Included are details of the MOLPROBITY analysis of our glut1 homology models (WT, wild-type glut1; Gly286Asp glut1; ΔrIle435 glut1) and of a previously published glut1 model (PDB ID 1SUK23 ). 1SUK is consistent with practically all biochemical and mutagenesis data but contains significant deviations from ideal geometry when analyzed by state-of-the-art validation software. MOLPROBITY24 ranks 1SUK in the second percentile of crystallographic structures determined at approximately 2-Å resolution (whereby the 100th percentile is the best). In contrast, our refined model of wild-type glut1 is ranked in the 55th percentile.
Clashscore is the number of serious steric overlaps (> 0.4 Å) per 1000 atoms.
One-hundredth percentile is the best among structures of comparable resolution; 0 percentile is the worst (N = 715; 2.00 Å ± 0.25 Å).
MolProbity score is defined as 0.425 74 × log(1+clashscore) + 0.329 96 × log[(1 + max(0pctRotOut-1)] + 0.249 79 × log[1 + max(0,100-pctRamaFavored-2)] + 0.5.
One-hundredth percentile is the best among structures of comparable resolution; 0 percentile is the worst (N = 12 522; 2.00 Å ± 0.25 Å).