Table I.
Data Collection and Refinement Statisticsa
| Apo AMCase | AMCase + methyallosamidin | |
|---|---|---|
| Wavelength (Å) | 1.000 | 1.000 |
| Resolution range of data (Å) | 50.0–2.0 | 20.0–1.7 |
| Rmergeb (%) | 12.7 (45.3) | 10.1 (59.8) |
| Completeness (%) | 97.9 (91.4) | 90.0 (91.1) |
| Redundancy | 3.8 | 6.3 |
| Total reflections | 343,748 | 406,206 |
| Unique reflections | 91,479 | 64,057 |
| I/σ(I) | 9.77 (2.04) | 15.21 (2.1) |
| Resolution range of refinement (Å) | 30.0–2.0 | 20.0–1.7 |
| No. of molecules in asymmetric unit | 4 | 2 |
| No. of atoms in asymmetric unit | 24,391 | 12,570 |
| No. of water molecules in asymmetric unit | 497 | 582 |
| B average | ||
| Protein atoms (Å2) | 5.2 | 6.4 |
| Water molecules (Å2) | 12.4 | 21.4 |
| MALLO (Å2) | – | 10.0 |
| Rworkc (%) | 19.71 | 17.48 |
| Rfreed (%) | 22.84 | 19.39 |
| RMS deviations from ideal geometry for: | ||
| Bonds (Å) | 0.008 | 0.008 |
| Angles (°) | 1.060 | 1.058 |
a
Values in parenthesis are for the highest resolution shell.
b
Rmerge= |Ih−<Ih>|/Ih, where <Ih> is the average intensity over symmetry equivalents. Numbers in parentheses reflect statistics for the last shell.
c
Rwork = ||Fobs|−|Fcalc||/|Fobs|.
d
Rfree is equivalent to Rwork, but calculated for a randomly chosen 5% of reflections omitted from the refinement process.