TABLE 2.
Data collection and refinement statistics for RhoA-F·RhoGDIα AcK178 (PDB entry 5FR2)
| Parameter | Value |
|---|---|
| Data collection | |
| Space group | P62 |
| Cell dimensions | |
| a, b, c (Å) | 176.94, 176.94, 63.88 |
| α, β, γ (degrees) | 90.0, 90.0, 120.0 |
| Resolution (Å)a | 49.07-3.35 (3.62-3.35) |
| Rsym or Rmergeb | 0.365 (0.914) |
| I/σI | 4.9 (1.9) |
| Completeness (%) | 99.8 (99.3) |
| CC½c | 0.926 (0.631) |
| Redundancy | 6.0 (6.0) |
| No. of reflections | 99,152 (20,356) |
| Unique reflections | 16,656 (3367) |
| Refinement | |
| Resolution (Å) | 3.35 |
| No. of reflections | 16,650 |
| No. of “free” reflections | 835 |
| Rworkd/Rfreed | 23.97/26.63 |
| No. of atoms (non-hydogen) | |
| Protein | 2931 |
| GDP/ion (Mg2+) | 28/1 |
| Water | 17 |
| β-d-Glucose | 12 |
| Clashscoree | 3.57 |
| Ramachandran plot (%)e | |
| Favored | 98.04 |
| Allowed | 1.96 |
| Outliers | 0 |
| B-Factors (Å2) | |
| Protein | 55.08 |
| GDP/Mg2+ | 53.11/ (27.87) |
| β-d-Glucose | 77.52 |
| Water | 38.73 |
| Average B-factors (Å2) | |
| Main chain | 54.53 |
| Side chain | 55.48 |
| All atoms | 54.98 |
| Root mean square deviations | |
| Bond lengths (Å) | 0.004 |
| Bond angles (degrees) | 0.823 |
a Values for the highest resolution shell in parentheses.
b Rsym = ΣΣ I(hkl; j) − 〈I(hkl)〉|/ΣΣ〈I(hkl)〉 with I(hkl; j) being the jth measurement of the intensity of the unique reflection (hkl) and 〈I(hkl)〉 the mean overall symmetry-related measurements (62).
c CC½ correlation coefficient from Ref. 63.
d Rwork = Σ|Fo − Fc|/ΣFo, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree is claculated similarly to Rwork using a random 5% of the working set of reflections (64).
e MolProbity (40).