Table 2.
Refinement statistics
| Parameter | Value for |
|
|---|---|---|
| Bz-nKRR-H | Aprotinin | |
| Resolution range (Å) | 30–2.3 | 30–1.8 |
| Completeness (%) | 99.6 | 99.9 |
| No. of reflections | ||
| Used for refinement | 22,563 | 24,442 |
| Used for Rfree calculation | 1,215 | 1,312 |
| No. of nonhydrogen atoms | 3,327 | 2,080 |
| No water molecules | 112 | 193 |
| Average B factors, Å2 | 50.6 | 29.2 |
| Rfactora (%) | 21.8 | 18.6 |
| Rfreeb (%) | 24.3 | 20.4 |
| Rms deviations from ideality | ||
| Bond lengths (Å) | 0.010 | 0.010 |
| Bond angles (°) | 1.33 | 1.26 |
| Ramachandran plot | ||
| Residues in most favored regions (%) | 97.2 | 98.3 |
| Residues in additional allowed regions (%) | 2.5 | 1.7 |
| Residues in disallowed regions (%) | 0.3 | 0.0 |
| Pdb code | 3U1I | 3U1J |
a
Rfactor = ∑ ||Fobs| − |Fcalc||/∑ |Fobs|.
b
Rfree was calculated with 5% of reflections excluded from the refinement.