Table I.
Statistics for data collection and refinement
| Data collection | |
| Space group | P212121 |
| Unit cell (Å) | a = 98.1; b = 108.4; c = 110.2 |
| Molecules/asymmetric unit | 2 |
| Resolution limit (Å)a | 30–2.28 (2.37 – 2.28) |
| Unique reflections | 59,443 |
| Multiplicity | 5.6 |
| Average IIσ (I) | 12.3 (5.02) |
| Completeness (%) | 99.7 (99.6) |
| Rsym (%)b | 5.7 (30.9) |
| Wilson plot B (Å2) | 32.9 |
| Model refinement | |
| Rcryst (%)c | 22.9 |
| Rfree (%) | 26.9 |
| Root mean square deviations from ideality |
|
| Bond lengths (Å) | 0.0063 |
| Bond angles (°) | 1.41 |
| Dihedrals (°) | 25.6 |
| Impropers (°) | 0.81 |
| Ramachandran plot statistics (%) | |
| Favored | 86.2 |
| Allowed | 12.9 |
| Generously allowed | 0.6 |
| Disallowed | 0 |
a
Values in parentheses refer to the highest resolution shell.
b
Rsym = Σ∣I − 〈I〉∣/ΣI, where I is the measured intensity of a reflection and 〈I〉 is the average intensity of that reflection.
c
R = Σ‖Fobs∣ − ∣Fcalc‖/Σ∣Fobs∣, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
Rcryst is calculated from 97.3% of data;
Rfree is used for cross-validation and based on the remaining 2.7% of data.