Table 1.
Data-processing, refinement and model statistics. Values in parentheses are for the highest resolution shell.
| Native | α-cyclodextrin complex | |
|---|---|---|
| Crystal data | ||
| Space group | P212121 | P212121 |
| Z | 4 | 4 |
| Unit-cell parameters (Å) | a=70.59, b=114.82, c=118.78 | a=70.65, b=114.88, c=118.85 |
| Data-processing statistics | ||
| Resolution (Å) | 14.01-2.11 (2.22-2.11) | 29.30-1.97 (2.07-1.97) |
| No. of unique reflections | 47149(2315) | 62592(5276) |
| Redundancy | NA | 4.84 (1.61) |
| <I/σ(I)> | 10.93(3.91) | 19.83 (3.07) |
| Completeness (%) | 82.6 (28.8) | 84.6 (36.6) |
| Rmerge † | 0.052 (NA) | 0.068 (0.178) |
| Structure-refinement statistics | ||
| Resolution (Å) | 14.01-2.11 (2.16-2.11) | 29.30-1.97 (2.02-1.97) |
| No. of reflections | 47147 (438) | 62084 (1218) |
| R/R free‡ (all data) | 0.115/0.157 (0.223/0.314) | 0.127/0.160 (0.240/0.279) |
| Reflections in test set (%) | 10.07 (11.16) | 10.11(8.46) |
| No. of refined parameters | 20378 | 20617 |
| No. of reflections | 42398 | 55805 |
| No. of restraints | 33319 | 33259 |
| Data-to-parameter ratio | 2.08 | 2.71 |
| Data/restraints-to-parameter ratio | 3.72 | 4.32 |
| Model statistics | ||
| Non-hydrogen atoms total | 5021 | 5044 |
| Protein (full/partial) | 3536/752 | 3601/628 |
| Ions (full) | 2 | 2 |
| Ligands (full/partial) | --/124 | 198/-- |
| Water (full/partial) | 508/99 | 549/66 |
| Geometry: r.m.s. deviations from ideal values | ||
| Bonds (Å) | 0.013 | 0.012 |
| Angles (°) | 1.49 | 1.39 |
| Planes (Å) | 0.007 | 0.006 |
| Chiral centers (Å3) | 0.11 | 0.09 |
| Average isotropic B factors (Å2) | ||
| B (Wilson plot) | 23.3 | 22.0 |
| Overall | 20.4 | 19.4 |
| Protein (full/partial) | 17.7/19.6 | 14.6/15.9 |
| Ions (full) | 15.6 | 15.6 |
| Ligands (full/partial) | --/34.8 | 80.3/-- |
| Water (full/partial) | 37.4/15.4 | 33.2/15.6 |
| Ramachandran plot | ||
| Most favored region | 374 (89.0%) | 374 (89.0%) |
| Allowed region | 45 (10.7%) | 45 (10.7%) |
| Generously allowed region | 1 (0.2%) | 1 (0.2%) |
| Disallowed regions | 0 (0.0%) | 0 (0.0%) |
†
Rmerge = Σh Σi | Ihi - <Ih> | / Σh Σi <Ih>, where Ihi is the ith used observation for unique hkl h and <Ih> is the mean intensity for unique hkl h.
‡
R = Σh | Fo − Fc | / Σh Fo, where Fo and Fc are the observed and calculated structure factor amplitudes.
NA means data not available.