Table 1.
Diffraction and refinement statistics.
| SC0067 Ca2+-S100B | SC0322 Ca2+-S100B | SC0844 Ca2+-S100B | |
|---|---|---|---|
| Diffraction statistics | |||
| Space group | P21 | C2221 | P3221 |
| Cell dimensions a,b,c (Å) | 28.6, 59.1, 104.0 | 35.2, 88.8, 59.0 | 46.3, 46.3, 172.4 |
| Cell angles α, β, γ (deg) | 90, 92.5, 90 | 90, 90, 90 | 90, 90, 120 |
| Resolution (Å) | 103.7–2.04 (2.09–2.04) | 44.41–1.79 (1.84–1.79) | 57.45–1.85 (1.89–1.85) |
| Unique reflections (n) | 20393 (1190) | 7229 (188) | 18153 (1202) |
| Completeness (%) | 96.86 (79.95) | 84.36 (30.40) | 99.27 (93.01) |
| Rsyma | 0.075 (0.428) | 0.057 (0.308) | 0.055 (0.519) |
| Average I/σ | 14.14 (2.94) | 29.09 (2.31) | 37.48 (2.80) |
| Multiplicity | 4.0 (4.0) | 5.9 (3.4) | 9.6 (6.4) |
| Refinement statistics | |||
| Rcrysb (%) | 23.7 (19.7) | 19.8 (23.6) | 19.5 (24.1) |
| Rfreeb (%) | 29.1 (29.3) | 24.2 (28.8) | 21.8 (24.1) |
| Protein atoms | 2887 | 704 | 1481 |
| Water molecules | 82 | 47 | 127 |
| Nonhydrogen atoms | 3014 | 779 | 1658 |
| Mean B-values (Å2) | |||
| Overall | 44.54 | 48.52 | 33.90 |
| Protein atoms | 43.48 | 48.48 | 33.61 |
| Water molecules | 47.03 | 63.46 | 37.48 |
| Ca2+ ions | 39.69 | 43.58 | 31.29 |
| small molecules | 113.50 | 56.37, 91.30 | 33.62 |
| Root-mean-squared difference | |||
| Bond length (Å) | 0.017 | 0.012 | 0.012 |
| Bond angles (Å) | 1.557 | 1.427 | 2.166 |
| Ramachandran plot (%)c | |||
| Most favored | 94.9 | 91.5 | 95.2 |
| Additionally allowed | 5.1 | 6.1 | 4.8 |
| Generously allowed | 0.0 | 2.4 | 0.0 |
| PDB identification | 3LKO | 3LK1 | 3LLE |
Numbers in parentheses represent the last outer shell.
a
Rsym = ΣhΣi(|Ii(h)| - |{l(h)}|)/ΣhΣiIj(h), where Ii(h) = observed intensity, and {l(h)} = mean intensity obtained from multiple measurements.
b
Rcrys and Rfree = Σ||Fo| - |Fc||/Σ||Fo|, where |Fo| = observed structure factor amplitude and |Fc| = calculated structure factor amplitude for the working and test sets, respectively.
c
For SC0833-Ca2+-S100B the calculations had 160 residues in the most favored region and eight residues in additionally allowed regions.