TABLE 1.
SabA X-ray data collection and structure refinement statistics
r.m.s.d., root mean square deviation.
| Data collection | SetMet derivative |
Native | |
|---|---|---|---|
| Peak | Inflection point | ||
| Temperature (K) | 100 | 100 | 100 |
| Space group | P3121 | P3121 | P3121 |
| Unit cell parameters | a = b = 179.08; c = 64.53 Å | a = b = 178.90; c = 64.42 Å | a = b = 180.04; c = 64.47 Å |
| Wavelength (Å) | 0.9690 | 0.9795 | 0.9537 |
| Resolution (Å) | 89.5–2.9 (3.06–2.9) | 89.5–3.3 (3.4–3.3) | 90.0–2.2 (2.3–2.2) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) |
| Total reflections | 239,968 (35,408) | 164,853 (24,138) | 556,070 (81,900) |
| Unique reflections | 26,604 (3843) | 18,899 (2707) | 60,966 (8825) |
| Multiplicity | 9.0 (9.2) | 8.7 (8.9) | 9.1 (9.3) |
| Rpim (%) | 6.7 (33.7) | 9.7 (42.0) | 4.4 (35.7) |
| Rmeas (%) | 20.2 (103.4) | 29.1 (128.0) | 13.4 (109.1) |
| Mean I/σ(I) | 10.0 (2.7) | 8.7 (2.5) | 14.2 (2.4) |
| Mosiacity | 0.54° | 0.60° | 0.32° |
| Refinement | |||
| Non-hydrogen atoms | 3011 | ||
| Protein | 2838 | ||
| Water | 159 | ||
| Resolution, Å | 90.0–2.2 | ||
| Rfactor, % | 14.0 | ||
| Rfree, % | 16.0 | ||
| r.m.s.d. from ideality | |||
| Bond lengths, Å | 0.02 | ||
| Bond angles, Å | 1.53 | ||
| Chirality | 0.09° | ||
| Planarity | 0.007° | ||
| Dihedrals | 14.4° | ||
| Ramachandran plot (%) | |||
| Preferred regions | 96.4 | ||
| Allowed regions | 2.8 | ||
| Disallowed regions | 0.8 | ||
| B factors, Å2 | |||
| Average main chain | 55.037 | ||
| Average side chain and water | 59.137 | ||
| Average all atoms | 57.122 | ||