Table 1.
X-ray data collection and refinement statistics for PI3Kα-RBD. Values in parentheses are for the highest resolution shell.
| PI3Kα RBD | |
|---|---|
| PDB Entry | 6VO7 |
| Data Collection | |
| Wavelength (Å) | 1.00 |
| Temperature (K) | 100 |
| Space Group | C2221 |
| Unit-cell parameters (Å) | |
| a | 71.55 |
| b | 83.91 |
| c | 63.99 |
| Unique reflections | 8,574 (414) |
| Completeness (%) | 98.8 (97.4) |
| Rmerge (%)b | 17.1 (83.2) |
| I/σ(I) | 21.0 (1.7) |
| Redundancy | 5.8 (5.0) |
| Refinement | |
| Resolution (Å) | 2.31 |
| Rwork (%)c | 19.68 (25.65) |
| Rfree (%)d | 25.52 (34.84) |
| No. of protein atoms | 1,109 |
| No. of solvent atoms | 26 |
| R.m.s.d from ideal geometrye | |
| Bond lengths (Å) | 0.011 |
| Bond angles (°) | 0.950 |
| Ramachandran plot (%)f | |
| Most favored region | 97.06 |
| Addl allowed region | 2.94 |
| Outliers | ----- |
b
Rmerge = ∑h∑i[|Ii(h) − 〈I(h)〉|/∑h∑iI(h)] × 100%, where Ii(h) is the ith measurement and 〈I(h)〉 is the weighted mean of all measurements of I(h).
c
Rwork = ∑|FO − FC|/∑FO × 100%, where FO and FC are the observed and calculated structure factors, respectively.
d
Rfree is the R factor for the subset (~9%) of reflections selected before and not included in the refinement.
e
Root-mean-square deviation.
f
The Ramachandran plot was created via MolProbity.