Table 1.
Crystallographic data collection and refinement statisticsa
| Apo-RedE | RedE-NADP+ | RedE-AFA-NADP+ | RedE-AFA | |
|---|---|---|---|---|
| Wavelength (Å) | 0.9796 | 0.9796 | 0.9796 | 0.9796 |
| Resolution (Å) | 93.36–1.62 (1.65–1.62) | 68.88–1.62 (1.65–1.62) | 37.75–1.60 (1.63–1.60) | 37.94–1.63 (1.67–1.63) |
| Space group | P 21 | P 21 | P 21 | P 21 |
| Cell dimensions (Å) | 51.78 186.72 71.69 β = 111.12° | 44.74 111.31 72.04 β = 107.04° | 54.11 110.77 66.99 β = 107.60° | 54.59 111.53 67.69 β = 108.47° |
| Rmerge | 0.095 (1.425) | 0.080 (0.414) | 0.073 (0.887) | 0.071 (0.665) |
| Rmeas | 0.103 (1.546) | 0.087 (0.449) | 0.078 (0.957) | 0.077 (0.722) |
| Rpim | 0.040 (0.593) | 0.034 (0.172) | 0.029 (0.355) | 0.030 (0.276) |
| Total number of reflections | 999547 (50013) | 493577 (27473) | 677620 (32657) | 644294 (34386) |
| Total number of unique reflections | 154438 (7659) | 75988 (4141) | 95462 (4628) | 93667 (5126) |
| ⟨I/σ(I)⟩ | 11.9 (1.6) | 12.9 (4.2) | 14.4 (2.2) | 12.8 (2.3) |
| CC1/2 | 0.998 (0.448) | 0.996 (0.945) | 0.999 (0.845) | 0.998 (0.948) |
| Completeness | 96.3 (97.6) | 88.9 (97.9) | 96.6 (95.1) | 98.7 (97.9) |
| Multiplicity | 6.5 (6.5) | 6.5 (6.6) | 7.1 (7.1) | 6.9 (6.7) |
| Wilson B-factor | 20.26 | 16.61 | 17.91 | 22.98 |
| Reflections used in refinement | 154374 (7727) | 75899 (2967) | 95375 (6731) | 93448 (7688) |
| Reflections used for Rfree | 7991 (408) | 3872 (151) | 2000 (141) | 1708 (141) |
| Rwork | 0.1633 (0.2777) | 0.1715 (0.2139) | 0.1553 (0.2574) | 0.1929 (0.3384) |
| Rfree | 0.2076 (0.2817) | 0.2050 (0.2792) | 0.1889 (0.2682) | 0.2191 (0.3900) |
| Number of non-hydrogen atoms | 9463 | 5005 | 5191 | 4894 |
| macromolecules | 8280 | 4160 | 4275 | 4180 |
| ligands | 33 | 140 | 154 | 128 |
| solvent | 1150 | 705 | 762 | 586 |
| Protein residues | 1152 | 578 | 581 | 566 |
| RMS (bonds) | 0.002 | 0.005 | 0.010 | 0.005 |
| RMS (angles) | 0.52 | 0.77 | 1.08 | 0.71 |
| Ramachandran favored (%) | 97.63 | 98.26 | 98.09 | 98.03 |
| Ramachandran allowed (%) | 2.28 | 1.74 | 1.91 | 1.97 |
| Ramachandran outliers (%) | 0.09 | 0.00 | 0.00 | 0.00 |
| Rotamer outliers (%) | 0.62 | 0.50 | 0.48 | 0.25 |
| Clashscore | 3.43 | 1.54 | 2.43 | 2.40 |
| Average B-factor | 23.46 | 22.89 | 26.33 | 34.41 |
| macromolecules | 21.10 | 20.45 | 23.77 | 32.36 |
| ligands | 36.51 | 28.54 | 28.48 | 43.59 |
| solvent | 40.07 | 36.17 | 40.27 | 47.01 |
| Number of TLS groups | 14 | 8 | 6 | 6 |
a
Data in parentheses are for the high-resolution shell.