Table 2.
Crystallography data collection and refinement statistics
Data were refined using Phenix version 16.1. Values in parentheses are for the highest-resolution shell.
| F. prausnitzii (PDB code 6U7I) | Uncultured Clostridium sp. (PDB code 6U7J) | |
|---|---|---|
| Resolution range (Å) | 39.16–2.702 (2.799–2.702) | 29.31–2.2 (2.279–2.2) |
| Space group | P 21 21 21 | P 1 21 1 |
| Unit cell dimensions a, b, c (Å); α, β, γ (degrees) | 122.597, 129.055, 161.424; 90, 90, 90 | 74.941, 105.655, 189.566; 90, 94.599, 90 |
| Total reflections (F > 0) | 307,596 (25,684) | 398,219 (40,145) |
| Unique reflections | 66,748 (6563) | 146,335 (14,633) |
| Multiplicity | 4.6 (3.9) | 2.7 (2.7) |
| Completeness (%) | 91.80 (81.34) | 97.94 (98.54) |
| Mean I/σ(I) | 7.71 (1.77) | 10.89 (2.57) |
| Wilson B-factor (Å2) | 47.94 | 34.10 |
| Rmerge | 0.1538 (0.6867) | 0.0678 (0.4172) |
| Rmeas | 0.1763 (0.7949) | 0.08378 (0.5126) |
| Rpim (%) | 0.08288 (0.3884) | 0.04852 (0.2942) |
| CC1/2 | 0.969 (0.708) | 0.997 (0.834) |
| Number of non-hydrogen atoms | 18,998 | 20,068 |
| Macromolecules | 18,895 | 18,903 |
| Solvent | 103 | 1165 |
| Protein residues | 2384 | 2277 |
| r.m.s. bond deviations (Å) | 0.010 | 0.008 |
| r.m.s. angle deviations (degrees) | 1.38 | 1.22 |
| Ramachandran favored (%) | 93.77 | 95.52 |
| Ramachandran allowed (%) | 5.98 | 4.44 |
| Ramachandran outliers (%) | 0.25 | 0.04 |
| Rotamer outliers (%) | 0.00 | 0.00 |
| Clashscore | 9.70 | 4.21 |
| Average B-factor (Å2) | 48.47 | 37.64 |
| Macromolecules | 48.48 | 37.45 |
| Solvent | 46.96 | 40.81 |