Table 1.
Crystallographic statistics
| Fab314.1 | Fab314.1 + quinine | Fab314.3 | Fab314.3 + quinine | |
|---|---|---|---|---|
| Wavelength (Å) | 0.97936 | 0.97946 | 1.00695 | 1.03321 |
| Space group | P312 | P41212 | P21 | P21 |
| Cell | ||||
| a, b, c (Å) | 73.8,73.8,190.3 | 62.3,62.3,232.9 | 67.3,145.2,101.5 | 54.2,55.5,72.2 |
| α, β, γ (°) | 90.0,90.0,120.0 | 90.0, 90.0, 90.0 | 90.0, 90.9, 90.0 | 90.0, 99.0, 90.0 |
| Resolution (Å) | 50 - 2.0 | 50 - 2.85 | 50 - 2.7 | 50 - 2.5 |
| Reflections (total/unique) | 221 231/40 094 (10 840/2,412)* | 57 965/10 563 (4,865/816) | 218 092/53 487 (15 958/3,905) | 53 941/14 747 (3,050/1,025) |
| I/σ | 18.2 (8.7) | 17.2 (2.6) | 7.4 (0.9) | 9.6 (1.5) |
| CC1/2 (%) | 99.8 (97.0) | 99.9 (91.6) | 97.5 (36.4) | 98.9 (58.2) |
| Completeness (%) | 96.6 (80.4) | 92.6 (100) | 99.9 (100) | 99.3 (95.6) |
| Rmerge (%)† | 6.4 (16.9) | 6.4 (84.8) | 25.5 (174) | 13.0 (76.3) |
| Refinement | ||||
| Rwork‡ | 0.188 | 0.247 | 0.222 | 0.196 |
| Rfree§ | 0.219 | 0.304 | 0.260 | 0.248 |
| RMSD | ||||
| Bond (Å) | 0.007 | 0.004 | 0.005 | 0.003 |
| Angle (°) | 1.149 | 0.856 | 1.018 | 0.882 |
| MolProbity percentile | 99th | 99th | 97th | 98th |
| PDB code | 4UIK | 4UIL | 4UIM | 4UIN |
RMSD, root mean square deviation; PDB, Protein Data Bank.
*
Numbers in parentheses correspond to the last-resolution shell.
†
Rmerge = ∑h∑i|Ii(h) − < I(h) > |/∑h∑i|Ii(h)I, where Ii(h) and < I(h) > are the ith and mean measurement of the intensity of reflection h.
‡
Rwork = ∑h||Fobs (h)| − |Fcalc (h)||/∑h|Fobs (h)|, where Fobs (h) and Fcalc (h) are the observed and calculated structure factors, respectively. No I/σ(I) cutoff was applied.
§
Rfree is the R value obtained for a test set of 1000 randomly selected reflections excluded from refinement.