Table 3 Summary of data collection, MAD structure solution, and refinement statistics
Se-Met peak | Se-Met inflection | Se-Met remote | |
|---|---|---|---|
Data collection | |||
Wavelength (Å) | 0.97891 | 0.97928 | 0.90000 |
Space group | P 41212 | ||
Unit cell (Å) | a = b = 93.44, c = 81.04 | ||
Resolution (Å) 1 | 50.00–2.2 (2.28–2.20) | ||
Completeness (%) | 96.6 (78.7) | 98.6 (89.6) | 99.3 (93.4) |
Redundancy | 12.2 (8.3) | 12.8 (9.4) | 13.0 (9.2) |
Average I / σ(I) | 27.4 (1.9) | 30.3 (2.2) | 33.7 (2.3) |
Rmerge (%)2 | 9.1 (42.0) | 7.9 (43.3) | 7.6 (46.9) |
MAD solution | |||
Resolution cutoff (Å) | 2.5 | ||
No. Se-sites found | 6 (of 8) | ||
Mean FOM | 0.62 | ||
Overall Z-score | 24.3 | ||
Refinement statistics | |||
No. molecules in a.u. | 2 molecules | ||
Resolution limit (Å) | 20–2.3 | ||
R-factor/Rfree (%)3,4 | 19.8 / 27.3 | ||
Mean B factor (Å2) | 49.0 | ||
No. protein residues | 360 | ||
No. MES molecules | 1 | ||
No. SO4 molecules | 2 | ||
No. water molecules | 108 | ||
r.m.s. deviations | |||
Bond lengths (Å) | 0.013 | ||
Bond angles (o) | 1.54 |