Table 1. Crystallographic data of full-length GG-SpaA and its C- and N-domain*.
| Full-length | C-domain (tetragonal) | C-domain (orthorhombic-native) | C-domain (orthorhombic–Yb derivative) | N-domain (E269A) | |
|---|---|---|---|---|---|
| Beamline | BM14-ESRF | BM14-ESRF | Cu Kα radiation | BM14-ESRF | Cu Kα radiation |
| Wavelength (Å) | 0.97625 | 0.97625 | 1.54178 | 1.28136 | 1.54178 |
| Resolution range (Å) | 32–1.90 (1.97–1.9) | 50.0–1.6 (1.66–1.6) | 50–2.0 (2.07–2.0) | 50–2.8 (2.89–2.79) | 44.31–2.0 (2.07–2.0) |
| Space group | C 2 | I 4 2 2 | P 21 21 2 | P 21 21 2 | P 41 21 2 |
| Unit cell constants a, b, c (Å); β (°) | 227.97, 63.2, 104.27; 95.14 | 100.24, 100.24, 57.54 | 57.07, 74.34, 116.78 | 57.60, 75.25, 117.39 | 88.61, 88.61, 48.89 |
| No. of Unique reflections | 84072 (7273)# | 19599 (1916) | 33951 (3222) | 13174 (1254) | 13618 (1330) |
| Multiplicity | 6.5 (4.1) | 28.5 (29.1) | 9.2 (8.8) | 14.0 (13.8) | 6.9 (6.9) |
| Completeness (%) | 72.49 (10.58)# | 99.80 (99.64) | 99.19 (96.18) | 99.77 (97.82) | 99.67 (99.92) |
| Mean I/σ (I) | 17.91 (3.14) | 36.96 (4.83) | 24.26 (2.54) | 22.75 (6.52) | 11.76 (3.27) |
| Wilson B-factor (Å2) | 15.93 | 17.21 | 32.11 | 53.77 | 19.46 |
| R-merge | 0.08 (0.44) | 0.07 (0.59) | 0.06 (0.65) | 0.09 (0.45) | 0.13 (0.64) |
| R-meas | 0.095 | 0.073 | 0.071 | 0.109 | 0.158 |
| CC1/2 | 0.99 (0.97) | 1.0 (0.96) | 0.99 (0.84) | 0.99 (0.97) | 0.99 (0.94) |
| Rwork/Rfree | 0.174/0.217 | 0.139/0.158 | 0.216/0.249 | 0.197/0.236) | 0.185/0.222 |
| Number of non-hydrogen atoms (Protein/ligands/water) | 5979/12/844 | 962/4/144 | 3728/9/256 | 3683/10/26 | 1092/1/123 |
| RMSD bonds (Å) | 0.008 | 0.008 | 0.008 | 0.008 | 0.009 |
| RMSD angles (°) | 1.13 | 1.22 | 1.17 | 1.09 | 1.26 |
| Ramachandran favored/allowed/outliers (%) | 98/1.87/0.13 | 100/0/0 | 99/1/0 | 98/2/0 | 95/5/0 |
| Average B-factor (Å2) | 25.1 | 20.7 | 43.7 | 62.2 | 26.0 |
*Values in parentheses are for the highest-resolution shell.
#Values after anisotropic correction.