Table 1.
Data collection and refinement statistics
| Data collection | VcCAT | VcCAT | VcCAT‐CV | VcCAT‐AcCoA | VvCAT | AfCAT | AfCAT‐TCH |
|---|---|---|---|---|---|---|---|
| Wavelength (Å) | 0.9793 | 0.9792 | 0.9792 | 0.9792 | 0.9792 | 0.9792 | 0.9789 |
| Resolution range (Å) (highest resolution) | 32.7–2.60 (2.64–2.60) | 33.6–2.00 (2.03–2.00) | 32.6–2.43 (2.47–2.43) | 47.0–2.20 (2.24–2.20) | 40.8–1.70 (1.73–1.70) | 2.70–47.0 (2.70–2.75) |
1.82–47.0 (1.82–1.84) |
| Space group | P3121 | P3121 | P6322 | P3121 | P31 | P63 | P1 |
| Unit cell dimensions | |||||||
| a, b, c (Å) | 99.97, 99.97, 127.4 | 100.1, 100.1, 128.0 | 83.26, 83.26, 161.8 | 101.2, 101.2, 126.2 | 71.46, 71.46, 108.6 | 147.4, 147.4, 101.2 | 43.52, 121.4, 146.2 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 | 89.40, 89.90, 87.68 |
| # molecules in ASU | 3 | 3 | 1 | 3 | 3 | 4 | 12 |
| Unique reflectionsa | 22,994 (1,129) | 50,618 (2,510) | 13,039 (621) | 37,660 (1,509) | 65,032 (2,229) | 34,158 (1,724) | 257,772 (9,761) |
| Multiplicitya | 9.7 (9.1) | 7.6 (6.3) | 12.0 (10.1) | 10.2 (9.7) | 3.9 (3.0) | 4.2 (4.1) | 3.4 (3.2) |
| Completenessa (%) | 99.8 (99.6) | 99.9 (100) | 98.9 (99.0) | 97.9 (80.2) | 95.6 (65.8) | 99.1 (99.4) | 96.3 (92.0) |
| I/σ(I)2 | 21.2 (2.5) | 37.2 (2.2) | 20.5 (2.6) | 20.4 (2.5) | 19.4 (3.2) | 21.6 (2.5) | 25.3 (1.4) |
| Wilson B‐factor (Å2) | 48.7 | 37.4 | 40.2 | 48.7 | 24.7 | 38.1 | 33.5 |
| R‐mergea | 0.103 (0.660) | 0.065 (0.969) | 0.132 (0.992) | 0.110 (0.667) | 0.099 (0.245) | 0.055 (0.779) | 0.084 (0.718) |
| Phasing | MR (1XAT) | MR (3EEV) | MR (3EEV) | MR (3EEV) | MR (3EEV) | ||
| Resolution (Å) | 32.7–2.60 | 33.56–2.0 | 32.64–2.43 | 47.0–2.20 | 40.8–1.70 | 47.0–2.70 | 47.0–1.82 |
| CullR_ano (%) | 0.87 | ||||||
| FOM before DM | 0.19 | ||||||
| Correlation coefficientb | 0.56 | 0.62 | 0.57 | 0.71 | 0.58 | 0.47 | |
| Refinement | |||||||
| Resolution (Å) | 32.7–2.61 | 33.6–2.0 | 32.6–2.43 | 47.0–2.20 | 40.8–1.70 | 47.0–2.70 | 47.0–1.82 |
| cc1/2 (highest resolution shell) | n/a | 0.746 | 0.722 | 0.925 | 0.949 | ||
| No. reflections (work/test) | 20,580/1,177 | 48,059/2,356 | 12,436/593 | 37,576/1,753 | 61,659/3,144 | 32,088/1,625 | 244,504/12,605 |
| R work/R free | 0.175/0.242 | 0.163/0.188 | 0.211/0.255 | 0.206/0.251 | 0.194/0.241 | 0.200/0.240 | 0.197/0.238 |
| No. of atoms | |||||||
| Protein | 4,926 | 5,008 | 1,672 | 4,951 | 4,850 | 6,547 | 20,749 |
| Water/others | 218/24 | 356/111 | 83/73 | 36/168 | 311/13 | 86/277 | 776/531 |
| Average B‐factor (Å2) | 44.6 | 44.8 | 44.6 | 70.9 | 39.9 | 46.07 | 50.89 |
| Protein main chain/side chain | 44.0/44.9 | 43.1/45.5 | 42.2/43.5 | 67.4/70.1 | 36.8/41.6 | 44.47/46.87 | 48.28/53.38 |
| Waters/others | 45.5/50.0 | 46.4/75.2 | 43.0/83.2 | 57.8/126.8 | 41.3/46.4 | 35.17/59.81 | 47.14/64.30 |
| RMS deviation | |||||||
| Bond length (Å) | 0.017 | 0.007 | 0.001 | 0.007 | 0.006 | 0.003 | 0.009 |
| Bond angle (°) | 1.61 | 0.769 | 0.404 | 0.916 | 0.764 | 0.568 | 1.010 |
| Ramachandran plot (%) | |||||||
| Favored regions | 95.58 | 98.2 | 95.2 | 96.4 | 96.4 | 94.61 | 96.45 |
| Allowed regions | 3.27 | 1.32 | 4.8 | 3.09 | 3.09 | 5.27 | 3.50 |
| Outliers | 1.15 | 0.48 | 0.0 | 0.51 | 0.51 | 0.12 | 0.05 |
| Clashscore | 12.0 | 1.90 | 2.99 | 4.86 | 4.85 | 5.78 | 4.03 |
| PDB ID | 3EEV | 6PUA | 6PUB | 6U9C | 6PU9 | 5UX9 | 6PXA |
Note: Not including three N‐terminal vector‐derived residues, SNA.
ASU = asymmetric unit; DM = density modification; FOM = figure of merit; PDB = Protein Data bank; RMS = root mean square.
a
Statistics for the last resolution bin in parentheses.
b
Molecular replacement.