TABLE 1.
Data collection and refinement statistics
Rsym = ∑hkl∑iIi - <I>|/∑i<I>, where Ii is the ith measurement and <I> is the weighted mean of all measurements of I. <I/sigI> indicates the average of the intensity divided by its standard deviation. Numbers in parentheses refer to the highest resolution data shell. Rcryst = ∑∥Fo| - Fc∥/∑|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes. Rfree same as R for 5% of the data randomly omitted from refinement. Ramachandran statistics indicate the fraction of residues in the favored, allowed, and outlier regions of the Ramachandran diagram as defined by MolProbity.
| Data collection statistics | |
|---|---|
| Space group | C2221 |
| Unit cell dimensions (Å) | a = 116.9, b = 123.2, c = 75.7 |
| Unique reflections | 6,049 |
| Resolution limits (Å) | 20-3.7 |
| Completeness (highest shell) | 99.9 (99.7) |
| Redundancy | 5.6 (5.5) |
| Rsym (highest shell) | 0.092 (0.696) |
| <I/σI> (highest shell) | 18.3 (2.1) |
| Refinement statistics | |
| Resolution limits | 20-3.7 |
| Number of working/test reflections | 5,738/306 |
| Number of protein/solvent atoms | 3,864/0 |
| Overall average B-factor (Å2) | 179.9 |
| (individual domains: a/b/b′/a′/c) | 180.0/179.4/180.8/179.2/181.2 |
| R-factor (Rfree) | 0.242 (0.347) |
| Different component precision index (Å) | 1.073 |
| Root mean square deviations from ideal values | |
| Bond lengths (Å) | 0.009 |
| Bond angles (°) | 1.773 |
| Torsion angles (°) | 8.6/40.9/19.9/17.8 |
| Planar groups (Å) | 0.005 |
| Ramachandran statistics | 76.8/96.3/3.7 |