Table I. Crystallographic statistics.
| Axin-RGS | RGS–SAMP3 | |
|---|---|---|
| Data collectiona | ||
| resolution (Å) | 29.3–1.57 | 32.0–1.90 |
| space group | C2221 | P212121 |
| unit cell dimensions (Å) | ||
| a | 32.57 | 30.60 |
| b | 117.88 | 69.98 |
| c | 81.90 | 71.96 |
| Rmergeb | 5.1 (18.6) | 5.0 (29.5) |
| % >3σ(I) | 81.0 (56.8) | 81.2 (51.4) |
| completeness (%) | 99.1 (99.1) | 99.3 (99.7) |
| average redundancy | 3.6 (3.0) | 3.2 (3.0) |
| Refinement | ||
| R values and temperature factors | ||
| number of reflections | ||
| working set | 20127 | 10870 |
| test set | 2211 | 1199 |
| Rcrystd | 0.172 | 0.206 |
| Rfreed | 0.197 | 0.222 |
| average B (Å2) | ||
| protein | 15.3 | 27.4 |
| solvent | 37.0 | 55.5 |
| main chain bond-related B r.m.s.d | 1.5 | 2.0 |
| main chain angle-related B r.m.s.d | 2.2 | 2.9 |
| side chain bond-related B r.m.s.d | 2.1 | 2.7 |
| side chain angle-related B r.m.s.d | 3.2 | 4.4 |
| Model geometry | ||
| bond length r.m.s.d. from ideal (Å) | 0.007 | 0.006 |
| bond angle r.m.s.d. from ideal (°) | 1.45 | 1.12 |
| Ramachandran plot | ||
| % in most favored regions | 93.9 | 91.9 |
| % in additional allowed regions | 6.1 | 8.1 |
aValues in parentheses are for the highest resolution shell (1.59–1.57 Å for Axin-RGS, 1.93–1.90 Å for RGS–SAMP3).
bRmerge = 100 × Σ|I – <I>|/Σ<I>.
cThe test set comprises a randomly selected subset of the data (9.9% of each set) that was not included in the refinement of the model. The working set contains the remaining reflections from the data set.
dR = Σh||Fobs(h)| – |Fcalc(h)||/Σh|Fobs(h)|. Rcryst and Rfree were calculated using the working and test reflection sets, respectively.