TABLE 1.
Data collection, phasing, and refinement statistics of M. smegmatis C-PhnF and PhnFa
| Parameterb | Value(s) forc: |
|
|---|---|---|
| C-PhnF | PhnF | |
| Space group | C2 | P21 |
| Cell dimensions | ||
| a, b, c (Å) | 114.6, 78.2, 150.5 | 64.5, 77.0, 66.9 |
| α, β, γ (°) | 90.0, 125.4, 90.0 | 90.0, 113.5, 90.0 |
| Data collection statistics | ||
| Wavelength (Å) | 1.54179 | 1.54179 |
| Resolution (Å) | 25.28–1.90 (2.00–1.90) | 23.24–1.80 (1.90–1.80) |
| Rmerge | 0.069 (0.491) | 0.085 (0.466) |
| I/σ〈I〉 | 8.5 (1.6) | 3.7 (1.6) |
| No. of observed reflections | 461,392 (36,151) | 250,529 (35,481) |
| No. of unique reflections | 68,334 (9,909) | 55,650 (8,126) |
| Completeness (%) | 100 (100) | 100 (100) |
| Multiplicity | 6.8 (3.6) | 4.5 (4.4) |
| Refinement statistics | ||
| Resolution (Å) | 98.06–1.90 (1.95–1.90) | 61.31–1.80 (1.85–1.80) |
| No. of reflections | 64,877 (4,751) | 52,806 |
| Completeness (%) | 99.95 | 99.9 |
| Rwork/Rfree | 0.181/0.196 (0.255/0.277) | 0.213/0.248 (0.377/0.371) |
| RMSD | ||
| Bond length (Å) | 0.015 | 0.015 |
| Bond angle (°) | 1.60 | 1.55 |
| Mean B factor (Å2) | 30.1 | 28.8 |
| PDB accession no. | 3F8L | 3F8M |
Of the modeled residues for C-PhnF, 98.6% lie in the preferred region, 1.4% lie in the allowed region, and no residues lie in the disallowed areas. For PhnF, 98.0% of the modeled residues lie in the preferred region, 1.9% lie in the allowed region, and one residue (Gln 92 on chain C) lies just within the disallowed area; on inspection, this residue lies on a loop region where the electron density for the side chain is weak, aside from that for the terminal amide group, which is clear.
Rmerge = Σ|I – 〈I〉|/ΣI × 100, where I is the intensity of a reflection and 〈I〉 is the average intensity; RMSD, root mean square deviation.
Values for the highest-resolution shell are shown in parentheses.