Table 1.
Data collection and Refinement Statistics
| Native PqsD | Anthranilated-PqsD + Anthranilyl-CoA | C112A-PqsD + Anthranilic Acid | |
|---|---|---|---|
| PDB Code | 3H76 | 3H77 | 3H78 |
| space group | P21 | P21 | C2 |
| cell parameters (a, b, c) (Å) | 49.08, 90.42, 67.89 | 67.89, 59.66, 83.43 | 81.46, 59.18, 125.99 |
| cell parameters (β) (deg) | 95.38 | 103.95 | 92.30 |
| data collection statistics | |||
| resolution (Å) | 27.0–1.8 | 50.0–1.8 | 50.0–1.7 |
| mosaicity (deg) | 1.6 | 0.7 | 0.6 |
| no. of measured intensities | 153968 | 417515 | 405929 |
| no. of unique reflections | 49952 | 59980 | 62039 |
| redundancy | 3.1 | 7.0 | 6.5 |
| completeness ( %) (last shell) | 91.4 (88.3) | 99.7 (99.3) | 93.7 (84.1) |
| I/σ(I) (last shell) | 5.1 (1.6) | 7.8(6.2) | 7.8 (7.1) |
| Rmerge % (last shell)a | 9.1 (51.9) | 6.8 (40.2) | 6.1(38.7) |
| refinement statistics | |||
| resolution range (highest shell), (Å) | 25–1.8 (1.86-1.80) | 30–1.8 (1.86-1.80) | 40–1.7 (1.76-1.70) |
| no. of reflections used | 47404 | 56914 | 58860 |
| no. of protein atoms | 5007 | 5130 | 5119 |
| no. of waters | 350 | 582 | 658 |
| ligand(s) | None | anthranilic acid & anthraniloyl-CoA | anthranilic acid |
| R-factorb | 0.20 | 0.15 | 0.15 |
| Rfreec | 0.26 | 0.19 | 0.19 |
| rmsd bond lengths (Å) | 0.018 | 0.013 | 0.011 |
| rmsd bond angles (deg) | 1.9 | 1.6 | 1.3 |
| average B-factors for main chain/side chain/water (Å2) | 33.1/34.9/41.7 | 22.8/25.1/37.9 | 14.3/16.6/31.1 |
| average B-factors for ligand (Å2) | None | 33.22 | 16.67 |
a
Rmerge = Σ |I – (I)| /ΣI, where I is the intensity of an observed reflection and (I) is the average intensity of multiple observations.
b
R = Σ||Fobs| – |Fcal||/Σ|Fobs|.
c
Rfree = Σ||Fobs| – |Fcal||/Σ|Fobs|, where Fobs is from a test set of reflections (5 % of the total) that are not used in structural refinement.
RMS, root mean squares.