TABLE 1.
Data collection and refinement statistics
| Data collection | |
| X-ray source | APS GM/CA 23ID-D |
| X-ray wavelength (Å) | 0.98 |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 29.52, 62.45, 79.98 |
| β (degree) | 96.57 |
| Molecules in asymmetric unit | 1 |
| Wilson B factor (Å2) | 23 |
| Resolution (Å)a | 100-1.8 |
| Rmergeb | 0.05 (0.37) |
| 〈I〉/〈σ(I)〉 | 11.4 (2.3) |
| Completeness (%) | 95.0 (79.2) |
| Redundancy | 3.6 (2.5) |
| Refinement | |
| PDB code | 3QOU |
| Program | REFMAC5 |
| Resolution (Å) | 79-1.8 |
| No. reflections | 25553 |
| Rworkc; Rfreed; Ralle (%) | 18.7; 23.9; 18.9 |
| r.m.s.d. | |
| Bond lengths (Å) | 0.009 |
| Bond angles (deg.) | 1.01 |
| Ramachandran plot: favored; allowed; forbidden (%) | 96; 100; 0 |
a Values in parentheses are for highest resolution shell.
b Rmerge = ΣhklΣi|Ihkli − 〈Ihkl〉|/ΣhklΣiIhkli, where i is the ith observation of a reflection with indices h,k,l, and angle brackets indicate the average over all i observations.
c Rwork = Σhkl|Fhklo − Fhklc|/ΣhklFhklo, where Fhklc is the calculated structure factor amplitude with index h,k,l, and Fhklo is the observed structure factor amplitude with index h,k,l.
d Rfree is calculated as Rwork, where the Fhklo is taken from a test set comprising 5% of the data that were excluded from the refinement.
e Rall is calculated as Rwork, where the Fhklo includes all measured data (including the Rfree test set).