TABLE 2.
Refinement Statistics
Values for the highest resolution shell are in parentheses.
| Full-length A49 | A49 Δ12 (ammonium sulfate) | A49 Δ12 (sodium malonate) | |
|---|---|---|---|
| PDB ID | 4D5S | 4D5T | 4D5R |
| Resolution limits (Å) | 154.0-3.0 (3.08-3.00) | 45.7-1.8 (1.89-1.84) | 33.0-1.9 (1.95-1.90) |
| Molecules per asymmetric unit | 2 | 8 | 2 |
| No. of reflections in working set | 7350 (532) | 107,126 (7671) | 23,928 (1744) |
| No. of reflections in test set | 356 (24) | 5665 (414) | 1279 (89) |
| Rwork | 0.220 (0.358) | 0.206 (0.332) | 0.185 (0.298) |
| CCwork | 0.967 (0.732) | 0.964 (0.781) | 0.974 (0.891) |
| Rfree | 0.273 (0.323) | 0.239 (0.350) | 0.226 (0.286) |
| CCfree | 0.952 (0.771) | 0.952 (0.772) | 0.959 (0.902) |
| CC*a | 1.000 (0.944) | 1.000 (0.915) | 1.000 (0.979) |
| No. of atoms | |||
| Protein | 2292 | 10,096 | 2442 |
| Water | 0 | 894 | 85 |
| Other | 0 | 25 | 0 |
| No. of atoms with alternate conformations | 0 | 764 | 86 |
| Residues in Ramachandran favored region (%) | 91.8 | 98.6 | 96.0 |
| Ramachandran outliers (%) | 0.7 | 0.0 | 0.3 |
| Root mean square deviation | |||
| Bond length (Å) | 0.012 | 0.017 | 0.018 |
| Bond angle (degrees) | 1.370 | 1.689 | 1.749 |
| Average B factor (Å2) | |||
| Protein | 95.0 | 37.3 | 62.9 |
| Water | 42.6 | 59.0 | |
| Other | 43.3 |
a CC*=√(2CC½/(1+CC½)) (see Ref. 84).