TABLE 2.
Summary of data collection and refinement statistics
The numbers in parentheses refer to the highest resolution shell.
| WT | WT-CymA | F2Y-CymA | F80Y-CymA | |
|---|---|---|---|---|
| Space group | P212121 | P212121 | P212121 | P212121 |
| Unit cell (Å) | 42.45, 57.09, 65.05 | 33.88, 58.69, 63.62 | 33.78, 58.84, 64.53 | 34.02, 58.86, 63.99 |
| Wavelength (Å) | 1.0 | 1.0 | 1.0 | 1.0 |
| Rsym (%) | 4.8 (48.0) | 6.5 (18.4) | 8.4 (25.7) | 10 (49.2) |
| Mean I/σ(I) | 15.4 (3.3) | 14.4 (7.4) | 11.7 (6.2) | 9.1 (3.5) |
| Observed reflections | 198,304 (28379) | 244,126 (35074) | 243,163 (36361) | 135,220 (17576) |
| Unique reflections | 33,696 (4834) | 42,423 (6057) | 42,684 (6110) | 23,876 (3394) |
| Multiplicity | 5.9 (5.9) | 5.8 (5.8) | 5.7 (6.0) | 5.7 (5.2) |
| Solvent content (%) | 38.7 | 10.9 | 18.5 | 19.4 |
| Resolution range for refinement (Å) | 30.0–1.37 (1.41–1.37) | 30.0–1.18 (1.21–1.18) | 30.0–1.18 (1.21–1.18) | 29.5–1.44 (1.52–1.44) |
| Completeness for range (%) | 99.3 (99.3) | 99.8 (98.7) | 99.4 (98.3) | 99.6 (99.2) |
| No of reflections | ||||
| Used for refinement | 31935 | 40221 | 40467 | 22599 |
| Used for Rfree calculation | 1709 | 2141 | 2154 | 1217 |
| R factor (%) | 14.3 | 12.2 | 12.5 | 12.7 |
| Rfree (%) | 18.2 | 15.9 | 15.4 | 17.7 |
| Average B factors (Å2) | 22.2 | 13.1 | 12.6 | 13.8 |
| Protein | 19.9 | 11.4 | 10.7 | 11.7 |
| Solvent | 39.1 | 28.3 | 27.9 | 32.4 |
| Ligands | 11.7 | 6.8 | 6.7 | 7.3 |
| No. of nonhydrogen atoms | 1391 | 1623 | 1507 | 1488 |
| Water molecules | 170 | 167 | 168 | 160 |
| R.m.s. deviations from ideality | ||||
| Bond lengths (Å) | 0.013 | 0.016 | 0.015 | 0.014 |
| Bond angles (°) | 1.556 | 1.985 | 2.057 | 1.818 |
| Ramanchandran plot | ||||
| Most flavored (%) | 96.9 | 96.8 | 96.8 | 96.8 |
| Additional allowed (%) | 3.1 | 3.2 | 3.2 | 3.2 |
| Disallowed (%) | 0 | 0 | 0 | 0 |
| PDB code | 3WDB | 3WDC | 3WDD | 3WDE |