Table 1.
Data collection and refinement statistics
| DATA COLLECTION | |
| Wavelength (Å) | 1.000 |
| Space group | P212121 |
| Cell dimensions | |
| a, b, c (Å) | 46.81, 48.46, 95.73 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å) | 40-1.81 (1.87-1.81)a |
| Number of unique reflections | 20415 (1899) |
| Rmerge (%)b | 6.3 (49.4) |
| I/σ | 27.0 (3.4) |
| Completeness (%) | 98.7 (93.7) |
| Redundancy | 7.5 (6.4) |
|
REFINEMENT
| |
| Resolution | 33.47-1.81 (1.92-1.81) |
| Rwork (%)c | 18.45 (21.37) |
| Rfree (%)d | 22.47 (24.85) |
| No. of Atoms | |
| Protein | 1829 |
| Water | 136 |
| Ligands | 28 |
| B factors | |
| Protein | 29.2 |
| Water | 36.3 |
| Ligands | 49.2 |
| R.m.s.d | |
| Bond lengths (Å) | 0.005 |
| Bond angles (°) | 0.974 |
| Ramachandran plot | |
| Most favored region (%) | 90.4 |
| Additional allowed region (%) | 9.0 |
| Generously allowed region (%) | 0.5 |
| Disallowed region (%) | 0 |
a
Values in parentheses are for the highest resolution shell.
b
Rmerge = Σ|(I − <I>)|/σ(I), where I is the observed intensity.
c
Rwork = Σhkl | |Fo| − |Fc| |/Σhkl |Fo|, calculated from working dataset.
d
Rfree is calculated from 4.5% of data randomly chosen and not included in refinement.