Table 2.
Data collection and refinement statistics for CALP co-crystals with iCAL36/CFTR chimeric peptides.
| iCAL36Q-4 | iCAL36TRL | iCAL36VQD-3 | iCAL36QDTRL | iCAL36QDTRL CALP-E317A |
HPV16 E6 | HPV18 E6 | |
|---|---|---|---|---|---|---|---|
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| Data Collection | |||||||
| Space Group (Number) | P 21 21 21 (19) | P 1 (1) | P 21 (4) | P 63 2 2 (182) | P 63 2 2 (182) | P 21 (4) | P 21 (4) |
| Unit cell dimensions | |||||||
| a,b,c (Å) | 36.0,47.7,98 | 30.8,50.2,55.2 | 36.3,48.8,54.9 | 61.6,61.6,97.6 | 61.8,61.8,97.4 | 33.1,48.4,52 | 33.2,48.0,52.9 |
| α,β,γ (°) | 90,90,90 | 68.8,75.8,87.9 | 90,92.8,90 | 90,90,120 | 90,90,120 | 90,101.6,90 | 90,102.0,90 |
| Resolutiona (Å) | 19.9–1.48 (1.58–1.48) | 19.3–1.75 (1.79–1.7) | 19.6–1.90 (2.03–1.9) | 19.7–1.50 (1.58–1.5) | 19.1–1.80 (1.85–1.8) | 19.4–1.80 (1.90–1.8) | 19.3–1.34 (1.42–1.34) |
| Rsymb (%) | 5.9 (45.0) | 4.5 (37.2) | 6.5 (36.0) | 4.9 (61.5) | 11.0 (61.7) | 5.9 (52.3) | 3.8 (26.5) |
| I/σI | 34.60 (6.93) | 15.48 (2.60) | 15.58 (3.59) | 49.46 (6.32) | 26.01 (6.53) | 20.37 (3.16) | 36.69 (7.53) |
| Completeness (%) | 99.7 (99.2) | 94.8 (91.1) | 99.6 (99.5) | 99.9 (100.0) | 99.9 (100.0) | 99.4 (98.1) | 94.2 (77.8) |
| Refinement | |||||||
| Total # of reflections | 28,816 | 30,585 | 15,162 | 18,179 | 10,780 | 14,953 | 34,482 |
| Reflections in test set | 1,460 | 1,493 | 763 | 920 | 560 | 758 | 1,729 |
| Rworkd/Rfreee | 18.1/20.9 | 17.2 /22.1 | 17.9/22.7 | 19.7/22.1 | 18.1/22.1 | 18.3/22.3 | 17.2/18.1 |
| Number of atoms: | |||||||
| Protein | 1467 | 2927 | 1426 | 774f | 772 f | 1431 | 1507 |
| Water | 180 | 267 | 141 | 69 | 69 | 147 | 258 |
| Ramachandran plotg (%) | 96.8/3.2/0/0 | 95.6/4.4/0/0 | 98.0/2.0/0/0 | 97.3/2.7/0/0 | 100/0/0/0 | 96.6/3.4/0/0 | 97.4/2.6/0/0 |
| Bav (Å2) | |||||||
| Protein | 13.27 | 18.96 | 22.38 | 19.36 | 16.32 | 23.40 | 9.86 |
| Solvent | 24.62 | 28.73 | 31.27 | 30.03 | 27.43 | 31.13 | 23.10 |
| Bond length RMSD (Å) | 0.006 | 0.006 | 0.007 | 0.007 | 0.008 | 0.007 | 0.007 |
| Bond angle RMSD (°) | 1.078 | 1.006 | 1.097 | 1.169 | 1.203 | 1.064 | 1.167 |
a
Values in parentheses are for data in the highest-resolution shell.
b
Rsym = ΣhΣi |I(h) − Ii(h)| / ΣhΣi Ii(h), where Ii(h) and I(h) values are the i-th and mean measurements of the intensity of reflection h.
c
SigAno = |F(+) − F(−)| / σ
d
Rwork = Σ ||Fobs|h − |Fcalc||h / Σ |Fobs|h, h ∈ {working set}
e
Rfree is calculated as Rwork for the reflections h ∈ {test set}
f
including sulfocysteine at position 319 (see Figure S4)
g
Core/allowed/generously allowed/disallowed