Table 2.
Data Collection and Refinement Statistics for Crystallography
| Data collection | |
| Space group | P 2 21 21 |
| Unit‐cell parameters | |
| a, b, c (Å) | 61.76, 88.62, 98.62 |
| α, β, γ (°) | 90, 90, 90 |
| Wavelength (Å) | 0.9537 |
| Resolution range (Å)a | 65.9–1.65 (1.68–1.65) |
| Unique reflectionsa | 65830 (3221) |
| Completeness (%)a | 100 (99.6) |
| Multiplicitya | 7.1 (6.7) |
| R merge a, b | 0.181 (1.261) |
| R pim a, c | 0.073 (0.527) |
| Mean <I/σ(I)>a | 9.3 (1.7) |
| CC1/2 a, d | 0.994 (0.581) |
| Molecules per asymmetric unit | 4 |
| Solvent content (%, v/v) | 43.8 |
| Refinement | |
| Reflections used | 62534 |
| Resolution range (Å)a | 65.92–1.65 (1.69–1.65) |
| R work/R free a, e | 0.178/0.217 (0.295/0.375) |
| Number of atoms (all) | 5032 |
| Water molecules | 654 |
| Average B‐factor (Å2) | |
| Main chains | 17.9 |
| Side chains | 22.3 |
| Water molecules | 30.5 |
| F420 molecules | 22.9 |
| R.M.S. deviations | |
| Bond lengths (Å) | 0.019 |
| Bond angles (°) | 1.962 |
| Ramachandran plot regions (%) | |
| Favored | 98.6 |
| Allowed | 1.4 |
| Outliers | 0 |
| PDB ID | 5JAB |
a
Values in parenthesis are for the highest‐resolution shell.
b
R merge = (Σh Σi|I h i – ⟨I h⟩|)/(Σh Σi ⟨I h⟩), where ⟨I h⟩ is the average intensity of i symmetry‐related observations of the unique refection h.
c
R pim = (Σh Σi (1/(n h – 1))1/2 |I h i – ⟨I h⟩|)/(Σh Σi ⟨I h⟩).
d
CC1/2 = linear correlation coefficient between intensities from random half‐datasets.
e
R work = Σh |F (obs) – F (calc)|/Σh |F (obs)| and 5% of the data that were excluded from the refinement were used to calculate R free.