Table 2.
X-ray data collection and refinement statistics. Rsymm = Σh Σi |I(h) − Ii(h)|/Σh ΣiIi(h), where Ii(h) and I(h) are the ith and the mean measurements of the intensity of reflection h, respectively. Rcryst = Σh |Fo − Fc|/ΣhFo, where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h, respectively. Rfree is equal to Rcryst for a randomly selected 5.0% subset of reflections not used in the refinement
| RNase A·N-acylsulfonamide 7 | RNase A·N-acylsulfonamide 6 | |
|---|---|---|
| Space group | C2 | C2 |
| Cell dimensions | a = 101.0 Å | a = 101.0 Å |
| b = 33.1 Å | b = 33.2 Å | |
| c = 72.6 Å | c = 72.8 Å | |
| α = γ = 90° | α = γ = 90° | |
| β = 90.4° | β = 90.9° | |
| Resolution range (Å) | 50–1.72 | 50–1.72 |
| Rsymm (outer shell) | 0.060 (0.171) | 0.062 (0.192) |
| I/σI (outer shell) | 17.5 (6.0) | 17.2 (5.7) |
| Completeness (outer shell) (%) | 98.5 (94.5) | 98.0 (92.7) |
| Total no. of reflections | 174 818 | 186 775 |
| Unique no. of reflections | 26 158 | 26 200 |
| Redundancy (outer shell) | 3.0 (2.8) | 3.1 (2.9) |
| Wilson B-factor (Å2) | 17.8 | 18.1 |
| Rcryst/Rfree | 0.212/0.246 | 0.214/0.244 |
| Average B-factor (Å2) | ||
| Overall | 18.1 | 18.3 |
| Protein (chain A, B) | 16.2, 16.5 | 16.4, 16.3 |
| Ligand | 21.8, 56.0 | 34.2, 43.2 |
| Solvent | 26.5 | 25.6 |
| rmsd | ||
| Bond length (Å) | 0.007 | 0.007 |
| Bond angle (°) | 1.439 | 1.113 |
| PDB codes | 2xog | 2xoi |