Table 2.
Data collection and refinement statistics for INPP1D54A structures
| Diffraction data | INPP1D54A: Ca2+ | INPP1D54A: Ca2++Ins(1,4)P2 |
|---|---|---|
| PDB code | 7KIO | 7KIR |
| Space group | P41 | P41 |
| a = b, c (Å) | 51.45, 143.12 | 51.44, 142.94 |
| Wavelength (Å) | 1.5418 | 1.5418 |
| Resolution (Å)a | 28.9–2.40 | 35.3–2.60 |
| Last Shell (Å) | 2.49–2.40 | 2.69–2.60 |
| Unique Reflections (last shell) | 14,344 (1311) | 10,601 (929) |
| Completeness (%) (last shell) | 98.6 (90.3) | 92.8 (80.3) |
| Average I/σI | 15.4 | 8.8 |
| Rmergeb (%) | 9.0 | 9.4 |
| Crystallographic refinement | ||
| Resolution range (Å) | 28.9–2.40 | 35.3–2.60 |
| Reflections | 14,338 | 10,595 |
| Rms deviation from ideality | ||
| Bond lengths (Å) | 0.005 | 0.005 |
| Bond angles (°) | 0.75 | 0.76 |
| Rotamer outliers | 0.0 | 0.0 |
| Ramachandran | ||
| Outliers | 0.0 | 0.0 |
| Allowed | 100% | 100% |
| Favored | 98.7% | 97.8% |
| R value (%) | 19.1 | 19.0 |
| Rfree (%) | 23.9 | 24.6 |
INPP1, inositol polyphosphate 1-phosphatase; PDB, Protein Data Bank.
a
Resolution limit was defined as the highest resolution shell, where the average I/σI was 2.
b
Rmerge = ∑hkl∑i∣Ii(hkl) − <I(hkl)>∣/∑hkl∑II(hkl).