Table 1.
Data collection and model refinement statistics
| Parameter | OhyA•PEG400 | OhyA•PEG400•FAD | OhyA(E82A) | OhyA(E82A)•18:1 | OhyA(E82A)•18:1•FAD |
|---|---|---|---|---|---|
| PDB | 7KAV | 7KAW | 7KAX | 7KAY | 7KAZ |
| Data collection | |||||
| Space group | C121 | C121 | C121 | C121 | C121 |
| Cell dimensions | |||||
| a, b, c (Å) | 188.8, 113.2, 118.8 | 188.1, 112.9, 119.1 | 189.7, 113.9, 119.8 | 189.0, 113.5, 119.3 | 188.0, 113.1, 118.4 |
| α, β, γ (°) | 90, 117.2, 90 | 90, 117.0, 90 | 90, 117.2, 90 | 90, 117.0, 90 | 90, 116.9, 90 |
| Resolution (Å) | 50–1.84 (1.87–1.84) | 23–2.10 (2.17–2.10) | 30–3.51 (3.56–3.51) | 30–1.95 (1.98–1.95) | 22–1.85 (1.90–1.85) |
| Unique reflections | 175,248 (17,688) | 126,745 (12,711) | 27,502 (2483) | 150,514 (10,700) | 183,821 (18,078) |
| Rpim | 0.046 (0.196) | 0.023 (0.135) | 0.072 (0.170) | 0.041 (0.399) | 0.040 (0.485) |
| Redundancy | 7.1 (6.8) | 7.3 (7.1) | 3.8 (3.2) | 3.5 (3.1) | 3.8 (3.8) |
| Completeness (%) | 91.9 (94.6) | 98.9 (99.4) | 97.7 (94.6) | 97.7 (97.1) | 98.5 (96.3) |
| I/σ(I) | 14.0 (2.7) | 7.8 (2.3) | 8.4 (4.5) | 14.0 (2.8) | 6.4 (2.0) |
| Wilson B factor | 21.0 | 28.8 | 55.3 | 20.3 | 19.4 |
| Refinement | |||||
| Refinement resolution (Å) | 47–1.84 (1.91–1.84)a | 23–2.10 (2.18–2.10) | 30–3.51 (3.64–3.51) | 29–1.95 (2.02–1.95) | 22–1.85 (1.92–1.85) |
| Reflections used in refinement | 174,994 (17,669) | 126,645 (12,709) | 27,497 (2483) | 150,486 (10,700) | 183,776 (18,078) |
| Reflections used for R free | 1998 (205) | 2004 (204) | 2007 (181) | 2002 (145) | 2005 (205) |
| Rwork (%) | 0.1704 (0.2200) | 0.1975 (0.2943) | 0.1864 (0.2264) | 0.1611 (0.2028) | 0.1995 (0.3660) |
| Rfree (%)b | 0.1933 (0.2460) | 0.2345 (0.3280) | 0.2477 (0.2929) | 0.1875 (0.2485) | 0.2525 (0.4215) |
| No. of nonhydrogen atoms | 15,831 | 16,095 | 13,921 | 16,326 | 16,992 |
| Macromolecules | 14,132 | 14,167 | 13,912 | 14,085 | 14,099 |
| Ligands | 83 | 187 | 0 | 74 | 168 |
| Solvent | 1616 | 1741 | 9 | 2167 | 2725 |
| Ramachandran statistics (%) | |||||
| Favored | 97.40 | 96.28 | 92.80 | 97.41 | 96.14 |
| Allowed | 2.42 | 3.43 | 6.91 | 2.30 | 3.75 |
| Outliers | 0.17 | 0.29 | 0.29 | 0.29 | 0.12 |
| Root-mean-square deviations | |||||
| Bond lengths (Å) | 0.007 | 0.008 | 0.004 | 0.007 | 0.013 |
| Bond angles (°) | 1.11 | 1.19 | 0.95 | 1.14 | 1.46 |
| Clashscore | 6.47 | 8.02 | 8.09 | 6.29 | 6.28 |
| Average B factor | 26.3 | 35.9 | 49.9 | 24.8 | 27.7 |
| Macromolecules | 25.2 | 35.0 | 49.9 | 22.8 | 25.7 |
| Ligands | 34.6 | 37.0 | - | 30.2 | 32.9 |
| Solvent | 35.6 | 42.8 | 31.7 | 38.0 | 37.7 |
FAD, flavin adenine dinucleotide; OhyA, oleate hydratase; PBD, Protein Data Bank; PEG400, polyethylene glycol 400.
a
Statistics for the highest-resolution shell are shown in parentheses.
b
Rfree test set uses ∼5% of the data.