TABLE 2.
Data collection, processing, and refinement statistics
| Parameter | Value(s)a |
|---|---|
| Data collection statistics | |
| Space group | P63 |
| Unit cell [a, b, c (Å)] | a = b = 90.48, c = 134.75, α = β = 90, γ = 120 |
| Resolution (Å) | 78.5–3.3 (3.3–3.6) |
| Total no. of reflections | 89,313 |
| No. of unique reflections | 9,482 |
| Redundancy | 9.4 (9.6) |
| Completeness (%) | 99.80 (99.7) |
| 〈I〉/〈σ(I)〉 | 10.3 (1.3) |
| Rmeasb | 0.11 (1.8) |
| Refinement (STARANISO-corrected data) | |
| Resolution (Å) | 25–3.4 (3.4–3.8) |
| No. of protein/peptide atoms | 3,437 |
| Completeness (%) | 95.7 (85.2) |
| Rworkc/Rfreed (%) | 25.7/29.0 |
| Estimated coordinate error based on Rfree (Å) | 0.61 |
| Mean B-factor (Å2) | 135 |
| Deviations from ideal stereochemistry | |
| RMSD bonds (Å) | 0.009 |
| RMSD angles (°) | 1.03 |
| Wilson B-factor (Å2) | 115 |
| Ramachandran plot analysise | |
| Most favored (%) | 95.6 |
| Additionally allowed (%) | 2.64 |
| Disallowed (%) | 1.76 |
a
Values in parentheses are for the highest-resolution shell (3.4–3.8 Å).
b
Rmeas = Σ[(N/N − 1)]1/2[(|Ii − 〈I〉|)/Σ(〈I〉)], where the sum is calculated over all observations of a measured reflection (Ii), 〈I〉 is the mean intensity of all the measured observations (Ii), and N is the total number of observations for each reflection.
c
Rwork = Σ (|Fobs − Fcalc|)/Σ (Fobs), where Fobs is the observed structure factor amplitude and Fcalc those calculated from the model.
d
Rfree is equivalent to Rwork but where 5% of the measured reflections have been excluded from refinement and set aside for cross-validation purposes.
e
Ramachandran plot analysis was from molprobity (http://molprobity.biochem.duke.edu/).