Table 1 Crystallographic data and refinement statistics
Wild-type fibre head | Beta-hairpin deletion | |
|---|---|---|
Data collection | ||
Space group | P213 | P213 |
Cell parameter(s) | 81.72 | 81.40 |
Wavelength (Å) | 0.9795 | 0.9793 |
Resolution (Å)a | 47.2–1.47 (1.49–1.47)a | 45.0–1.70 (1.73–1.70) |
Observed reflections | 31365 (1541) | 20075 (1045) |
Multiplicity | 9.9 (8.8) | 6.6 (8.6) |
Completeness | 1.000 (1.000) | 100.0 (100.0) |
Rmergeb | 0.035 (0.599) | 0.023 (0.695) |
<I/sigma(I)> | 29.6 (3.2) | 374.5 (3.5) |
Wilson B (Å2) | 17.7 | 29.4 |
Half dataset corr. coeff. (CC1/2) | 0.999 (0.865) | 0.998 (0.804) |
Refinement | ||
Resolution range (Å) | 45.0–1.47 (1.51–1.47) | 45.0–1.70 (1.74–1.70) |
No. of reflections used in refinement | 29748 (2179) | 19065 (1372) |
No. of reflections used for Rfree | 1586 (127) | 994 (72) |
R-factorc | 0.157 (0.222) | 0.174 (0.230) |
Rfree | 0.179 (0.244) | 0.198 (0.286) |
No. of protein/water/chloride atoms | 1122/274/4 | 978/124/4 |
Average B for protein/solvent atoms (Å2) | 23.7/39.0/26.9 | 38.8/53.1/48.6 |
Ramachandran plot (favoured/allowed)d | 0.986/1.000 | 0.984/1.000 |
R.m.s.d. bonds (Å) and angles (°)e | 0.014/1.7 | 0.012/1.6 |
PDB code | 5FJL | 5FLD |