Table 1 Data collection and refinement statistics
E9-WT native | E9-WT Pb2+ | E9-WT Gd3+ | E9-WT Mn2+ | E9-exominus | |
|---|---|---|---|---|---|
Data collection | |||||
Beamline | ESRF ID23-1 | ESRF BM14 | ESRF BM14 | ESRF ID23-1 | ESRF ID23-1 |
Space group | P3121 | P3121 | P3121 | P3121 | P3121 |
Cell parameters (Å) | 133.4 133.4 230.5 | 133.7 133.7 229.6 | 133.6 133.6 229.8 | 134.0 134.0 230.2 | 133.5 133.5 229.5 |
Wavelength (Å) | 0.9762 | 0.9464 | 1.4226 | 1.0714 | 1.2724 |
Resolution range (Å)a | 46.2-2.74 (2.81-2.74) | 46.2–3.79 (4.10–3.79) | 46.2–3.1 (3.22–3.10) | 46.3–2.79 (2.89–2.79) | 57.0–2.81 (2.96–2.81) |
No. of observed reflectionsa | 332899 (22308) | 176231 (35375) | 236574 (24674) | 199915 (19915) | 188465 (26270) |
No. of unique reflectionsa | 63014 (4369) | 23925 (4779) | 43418 (4429) | 59597 (5772) | 57789 (8176) |
Completeness (%)a | 99.9 (99.9) | 99.4 (98.1) | 99.5 (98.9) | 99.1 (99.2) | 99.0 (97.1) |
Multiplicitya | 5.3 (5.1) | 7.4 (7.4) | 5.4 (5.6) | 3.4 (3.5) | 3.3 (3.2) |
Mean I/σ(I) a | 18.2 (2.8) | 15.9 (5.6) | 17.0 (5.2) | 11.6 (1.8) | 11.3 (1.8) |
Rr.i.m a,b | 0.077 (0.728) | 0.141 (0.473) | 0.115 (0.451) | 0.108 (0.958) | 0.089 (0.788) |
Rsym (%) | 6.9 (65.3) | 13.1 (44.0) | 10.4 (40.5) | 9.1 (81.0) | 7.4 (65.3) |
CC1/2 | 0.999 (0.862) | 0.997 (0.944) | 0.996 (0.942) | 0.996 (0.679) | 0.996 (0.631) |
Mosaicity (°) | 0.07 | 0.12 | 0.06 | 0.03 | 0.06 |
Overall B factor (Wilson plot) (Å2) | 49.0 | 66.1 | 45.6 | 58.8 | 43.8 |
Model refinement and composition | |||||
No. of reflections, working set | 59939 | 56686 | 54984 | ||
No. of reflections, test set | 3075 | 2911 | 2805 | ||
Final R cryst | 0.186 | 0.183 | 0.185 | ||
Final R free | 0.236 | 0.227 | 0.222 | ||
No. of non-H atoms | |||||
Protein | 8188 | 8180 | 8173 | ||
Ligand | 71 | 75 | 71 | ||
Water | 219 | 215 | 214 | ||
Total | 8478 | 8470 | 8458 | ||
Model composition | |||||
Protein (residues) | 999 | 999 | 999 | ||
MES | 3 | 3 | 3 | ||
HEPES | 1 | 1 | 1 | ||
DTT | 1 | 1 | 1 | ||
Glycerol | 2 | 2 | 2 | ||
Mn2+ | 0 | 4 | 0 | ||
RMS deviations | |||||
Bond lengths (Å) | 0.015 | 0.011 | 0.011 | ||
Bond angles (°) | 1.855 | 1.553 | 1.617 | ||
Average B factor (Å2) | 74 | 72 | 78 | ||
Ramachandran plot (%) | |||||
Favored | 92.4 | 94.3 | 93.1 | ||
Additionally allowed | 6.3 | 4.5 | 5.8 | ||
Outliers | 1.3 | 1.2 | 1.1 | ||
