TABLE 1.
Data collection and refinement statistics
| Parameter (unit) | Result for:
|
|
|---|---|---|
| Savm-W120K | Avm-W110K | |
| Space group | P21 | P21212 |
| Resolution range (Å) | 40.0-1.7 | 20.0-1.8 |
| No. of unique reflections | 51,529 | 21,282 |
| Redundancy | 2 | 2.5 |
| Rsym(I)a | 4.1 (29.0)b | 5.6 (26.1)b |
| % Completeness | 97.3 (98.6)b | 98.2 (98)b |
| I/σ | 21.6 (3.9)b | 11.1 (2.9)b |
| No. of protein atoms | 3,534 | 1,800 |
| No. of ligand atoms | 64 | None |
| No. of solvent atoms | 123 | 94 |
| R factor (F > 1σ) | 21.2 | 20.5 |
| Rfreec | 24.0 | 22.7 |
| Average B factor (Å2) | ||
| Protein | 28.1 | 28.8 |
| Ligand | 21.9 | 31.8d |
| Solvent | 36.13 | 35.5 |
| RMSD from ideality | ||
| Bond length (Å) | 0.010 | 0.013 |
| Bond angle (°) | 1.6 | 1.7 |
| Ramachandran plot (PROCHECK) (%) | ||
| Favored | 89.90 | 93.30 |
| Allowed | 9.20 | 6.70 |
| Generously allowed | 0.90 | 0.00 |
| Disallowed | 0.00 | 0.00 |
a
Rsym (I) = Σ|I − 〈I〉|/ΣI.
b
The outer shell resolution range for Savm-W120K is 1.76 to 1.7 Å, Avm-W110K is 1.86 to 1.8 Å.
c
The test set is 5% of data at both complexes.
d
Structured water molecules in the biotin-binding site.