Table 2.
Data collection and refinement statistics
Values in parentheses are for the highest resolution shell. r.m.s., root mean square. CC1/2 is the correlation coefficient between the average intensities of each subset.
| FPV039·Bmf BH3 | FPV039·Bik BH3 | |
|---|---|---|
| Data collection | ||
| Space group | C2 | P43 |
| No. of molecules in asymmetric unit | 2 + 2 | 1 + 1 |
| Cell dimensions | ||
| a, b, c (Å) | 123.60, 41.20, 67.82 | 47.85, 47.85, 74.30 |
| α, β, γ (°) | 90.00, 93.14, 90.00 | 90.00, 90.00, 90.00 |
| Wavelength (Å) | 0.9537 | 0.9537 |
| Resolution (Å) | 46.91–1.65 (1.68–1.65) | 47.85–1.35 (1.37–1.35) |
| No. unique reflections | 40,990 (1,971) | 36,750 (1,846) |
| Rsym or Rmerge | 0.050 (1.087) | 0.070 (1.592) |
| I/σI | 10.7 (1.1) | 25.79 (1.7) |
| CC1/2 | 0.99 (0.68) | 1.00 (0.60) |
| Wilson B-factor | 25.6 | 13.8 |
| Completeness (%) | 99.9 (98.6) | 100 (100) |
| Redundancy | 3.9 (3.9) | 14.5 (13.5) |
| Refinement | ||
| Resolution (Å) | 1.65 | 1.35 |
| No. reflections | 40,942 | 36,707 |
| Rwork/Rfree | 0.1729/0.2067 | 0.1444/0.1716 |
| No. atoms | ||
| Protein | 2,601 | 1,348 |
| Ligand/ion | 6 | 13 |
| Water | 298 | 202 |
| B-factors | ||
| Protein | 39.13 | 16.35 |
| Ligand/ion | 57.95 | 24.53 |
| Water | 46.53 | 29.94 |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.007 | 0.008 |
| Bond angles (°) | 0.77 | 0.87 |
| Ramachandran statistics (%) | ||
| Favored | 96.26 | 98.08 |
| Allowed | 3.74 | 1.92 |
| Disallowed | 0.00 | 0.00 |