TABLE 1.
Data collection and refinement statistics for AmiA-cat (Protein Data Bank code 4KNK) and liganded AmiA-cat (Protein Data Bank code 4KNL)
Values for the highest resolution bin are given in parentheses.
| Parameters | AmiA-cat | Liganded AmiA-cat |
|---|---|---|
| Beamline | X06DA (PX III) | X06SA (PX I) |
| Space group | C2 | P21 |
| Cell dimensions (Å) | a = 96.9, b = 81.7, c = 68.7 | a = 67.7, b = 82.8, c = 77.6 |
| α = γ = 90°. β = 128.8° | α = γ = 90°. β = 95.9° | |
| Wavelength (Å) | 1.00000 | 1.00605 |
| Detector | Pilatus 2M | Pilatus 6M |
| Resolution (Å) | 50-1.12 (1.15-1.12) | 50.0-1.55 (1.59-1.55) |
| Measured reflections | 885,445 (14,326) | 442,448 (27,121) |
| Unique reflections | 146,370 (6,937) | 122,742 (8,927) |
| Rmeas (%) | 4.7% (60.3%) | 6.5% (82.3%) |
| Completeness (%) | 92.6% (59.7%) | 99.5% (98.1%) |
| Redundancy | 6.0 (2.0) | 3.6 (3.0) |
| I/σ (I) | 21.1 (1.8) | 13.9 (1.7) |
| CC1/2 (%) | 100 (71.7) | 99.9 (69.7) |
| Resolution (Å) | 40.9-1.12 | 48.2-1.55 |
| Rwork/Rfree | 12.09/13.89 | 17.12/19.81 |
| No. of atoms | 3,894 | 7,321 |
| Protein | 3,318 | 6,531 |
| Water | 535 | 630 |
| MtetP | 102 | |
| Zn2+ | 2 | |
| Others | 39 | 58 |
| B-Factors (Å2) | ||
| Wilson | 13.7 | 24.5 |
| Mean | 16.9 (7.9–41.8) | 25.9 (11.9–69.9) |
| Protein | 15.1 (7.9–38.8 ) | 25.3 (11.9–69.9) |
| Water | 27.9 (9.0–41.8) | 33.1 (14.8–55.9) |
| MtetP | 36.7 (18.0–61.5) | |
| Zn2+ | 12.5 (12.2–12.8) | |
| Others | 27.8 (11.0–38.7) | 37.0 (18.8–53.0) |
| Root mean square deviations | ||
| Bond length (Å) | 0.009 | 0.012 |
| Bond angles (degrees) | 1.389 | 1.380 |
| Ramachandran plot | ||
| Most favorable (%) | 97.4 | 97.6 |
| Allowed (%) | 2.6 | 2.4 |
| Disallowed (%) | 0.0 | 0.0 |