Table 1.
Apo-Ail | Ail-SOS | |
---|---|---|
Data collection | ||
Space group | P43212 | P32 |
Cell dimensions | ||
a, b, c (Å) | 50.2, 50.2, 170.6 | 91.4, 91.4, 47.5 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 120 |
Resolution (Å)* | 50-1.80 (1.86-1.80) | 50-1.85 (1.92-1.85) |
Rsym or Rmerge | 0.058 (0.346) | 0.103 (0.713) |
I / σI | 39.9 (3.9) | 15.7 (2.11) |
Completeness (%) | 93.1 (68.0) | 100 (99.9) |
Redundancy | 10.4 (4.7) | 5.2 (4.5) |
Refinement | ||
Resolution (Å) | 35.0 - 1.8 | 33.0 - 1.85 |
No. reflections | 19652 | 37763 |
Rwork / Rfree | 0.20 / 0.23 | 0.20 / 0.22 |
No. atoms | ||
Protein | 1177 | 2378 |
Ligand/ion | 69 | 202 |
Water | 70 | 121 |
Average B-factors | ||
Protein | 30.5 | 37.8 |
Ligand/ion | 53.7 | 49.4 |
Water | 43.7 | 51.3 |
R.m.s. deviations | ||
Bond lengths (Å) | 0.014 | 0.015 |
Bond angles (°) | 1.259 | 1.381 |
A single crystal was used for each structure and values in parentheses are for the highest-resolution shell.