Table 1.
Crystallographic data collection and refinement statistics for Dipp1/IP7 complexes
| Diffraction data | Dipp1/1-IP7 complex | Dipp1/5-IP7 complex |
| PDB ID code | 6PCK | 6PCL |
| Space group | P212121 | P212121 |
| a,b,c, Å | 46.41, 59.61, 62.56 | 45.46, 59.58, 62.36 |
| Wavelength, Å | 1.0000 | 1.0000 |
| Resolution limit, Å* | 1.20 | 1.30 |
| Unique reflections | 51,322 | 40,069 |
| Completeness, %, (last shell) | 93.9 (68.1) | 93.7 (65.2) |
| Average I/σI (last shell) | 70.7 (5.6) | 58.2 (3.5) |
| Redundancy (last shell) | 12.7 (8.4) | 12.5 (4.9) |
| Rsym,† % (last shell) | 6.1 (37.5) | 6.0 (36.5) |
| Crystallographic refinement | ||
| Resolution range, Å | 27.4–1.2 | 27.6–1.3 |
| Reflections | 47,532 | 38,468 |
| Rms deviation from ideality | ||
| Bond lengths, Å | 0.022 | 0.011 |
| Bond angles, ° | 1.898 | 1.374 |
| Rotamer outliers | 0.86% | 0.85% |
| Ramachandran | ||
| Outliers | 0.0% | 0.0% |
| Allowed | 100% | 100% |
| Favored | 100% | 100% |
| R value,‡ % | 15.7 | 14.3 |
| Rfree, % | 17.3 | 16.1 |
*
Resolution limit was defined as the highest-resolution shell where the average I/σI was >1.2 and Rsym <50%.
†
Rsym = ∑hkl∑i∣Ii(hkl) − <I(hkl)>∣/∑hkl∑II(hkl).
‡
R = ∑∣Fo − Fc∣/∑Fo. Five percent of reflections were used to calculate Rfree.