TABLE 1.
Crystallographic data and refinement statistics
Numbers in parentheses refer to the outermost resolution shell.
| sNT-Als3/hepta-Thr | NT-Als3-pbc | |
|---|---|---|
| Crystal parameters | ||
| Space group | P21 | P21 |
| Cell dimensions | a = 49.4, b = 58.2, c = 57.2, β = 114.5 | a = 112.6, b = 67.1, c = 112.7, β = 103.5 |
| Data collection | ||
| Beamline | DLS I04–1 | DLS I24 |
| Wavelength (˚) | 0.9173 | 0.9790 |
| Resolution (˚) | 1.40–29.09 (1.40–1.48) | 3.00–48.33 (3.00–3.08) |
| Unique observations | 53890 (7562) | 32262 (2312) |
| Rsyma | 0.054 (0.179) | 0.097 (0.398) |
| <I>/σI | 17.8 (7.7) | 9.6 (2.7) |
| Completeness (%) | 93.1 (89.9) | 97.5 (95.5) |
| Redundancy | 6.6 (6.8) | 2.8 (2.8) |
| Refinement | ||
| Rwork/Rfree b (%) | 13.6/17.7 | 22.9/24.2 |
| Number of protein residues | 605 | 1252 |
| r.m.s.d. stereochemistryc | ||
| Bond lengths (˚) | 0.019 | 0.009 |
| Bond angles (°) | 1.762 | 1.439 |
| Ramachandran analysisd | ||
| Residues in outlier regions | 0 | 0 |
| Residues in favored regions | 97.0% | 93.7% |
| Residues in allowed regions | 100% | 100% |
a Rsym = Σ|I−<I>|/ΣI where I is the integrated intensity of a given reflection and <I> is the mean intensity of multiple corresponding symmetry-related reflections.
b Rwork = Σ‖Fo| − |Fc‖/ΣFo where Fo and Fc are the observed and calculated structure factors, respectively. Rfree = Rwork calculated using ∼5% random data excluded from the refinement.
c r.m.s.d. stereochemistry is the deviation from ideal values.
d Ramachandran analysis was carried out using MOLPROBITY (40).