Table 1.
Crystallographic Statistics for the Vav/Rac Complex
| Native | Peak | |
|---|---|---|
| Data Collection | ||
| Source | SSRL | APS |
| Resolution (Å)1 | 45.45-2.55 (2.62-2.55) | 25-2.9 (2.99-2.9) |
| Space Group | P21 | P21 |
| Unit Cell Dimensions (Å, °) | a=78.95, b=75.08, c=114.86 α=γ=90, β=103.87 | a=78.66, b=74.88, c=114.58 α=γ=90, β=103.79 |
| Wavelength (Ǻ) | 0.981 | 0.979 |
| Completeness (%) | 100 (100) | 99.5 (97.9) |
| Rsym (%)2 | 10.4 (38.9) | 8.7 (32.5) |
| I/σ | 7.2 (2.5) | 4.5 (2.1) |
| Mean Redundancy | 3.1 | 7.4 |
| Refinement | ||
| Resolution | 30-2.55 (2.62-2.55) | |
| No. Reflections | 36,180 | |
| Rcryst (%)3 | 22.48 | |
| Rfree (%)4 | 29.25 | |
| R.m.s. deviations | 0.13 | |
| Bond length (Å) | 0.01 | |
| Bond angle (°) | 2.28 | |
| Average B Value, Main | 44.59 | |
| Chain (Ǻ2) | ||
| Average B Value, Side | 43.85 | |
| Chains and Water (Ǻ2) | ||
| Number of atoms | ||
| Protein | 8269 | |
| Solvent | 76 | |
| Zinc | 4 |
1
Number in parentheses is for the highest shell.
2
Rsym = ∑|I −〈I〉|/∑I, where I is the observed intensity and 〈I〉 is the average intensity of multiple symmetry-related observations of that reflection.
3
Rcryst = ∑||Fobs| −|Fcalc ||/∑|Fobs|, where Fobs and Fcalc are the observed and calculated structure factors. Rsym = ∑|I −〈I〉|/∑I, where I is the observed intensity and 〈I〉 is the average intensity of multiple symmetry-related observations of that reflection.
4
Rfree = ∑||Fobs| −|Fcalc ||/ ∑|Fobs| for 10% of the data not used at any stage of structural refinement.