Table 2.
Data collection statistics for SpFakB fatty acid complexes
| Protein | SpFakB1 | SpFakB1 | SpFakB2 | SpFakB2 | SpFakB3 |
|---|---|---|---|---|---|
| Fatty acid | Myristate (14:0) | Palmitate (16:0) | Oleate (18:1Δ9) | Vaccinate (18:1Δ11) | Linoleate (18:2Δ9,12) |
| PDB ID | 6NOK | 6DKE | 6DJ6 | 6NR1 | 6CNG |
| Precipitant | PEG2/D7 | PEG2/D7 | Classics suite/A5 | LMB/D12 | JCSG+/B7 |
| Cryoprotectant | Paraffin/paratone-N (1:1) | 25% Glycerol | 25% Glycerol | 25% Glycerol | 25% Glycerol |
| Data collection | |||||
| Beamline | SER-CAT 22-BM | SER-CAT 22-ID | SER-CAT 22-ID | SER-CAT 22-BM | SER-CAT 22-ID |
| Detector | MarCCD 300HS | Dectris Eiger X 16 m | Dectris Eiger X 16 m | MarCCD 300HS | MarCCD 300HS |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Space group | P21 | P21 | P212121 | P212121 | P21 |
| Unit cell parameters (Å) | |||||
| a, b, c | 37.56,66.32,46.95 | 46.83,62.34,50.43 | 59.72,103.85,108.17 | 59.65,103.41,107.93 | 52.78,103.41,67.47 |
| α, β, γ | 90.00,95.75,90.00 | 90.00,95.94,90.00 | 90.00,90.00,90.00 | 90.00,90.00,90.00 | 90.00,112.99,90.00 |
| Resolution range (Å) | 66.32–1.69 | 62.34–1.76 | 74.92–1.90 | 74.67–2.10 | 62.11–1.47 |
| Rmerge | 0.056 (0.669)a | 0.059 (0.497) | 0.109 (0.827) | 0.101 (0.616) | 0.036 (0.544) |
| Rr.i.m. or Rmeas | 0.066 (0.790) | 0.072 (0.613) | 0.129 (0.978) | 0.113 (0.693) | 0.044 (0.669) |
| Rp.i.m. | 0.34 (0.415) | 0.042 (0.355) | 0.067 (0.510) | 0.050 (0.311) | 0.025 (0.386) |
| Number observations | 93,246 (4,636) | 76,979 (4,403) | 197,121 (12,541) | 190,517 (15,213) | 323,223 (15,293) |
| Number unique reflections | 25,680 (1,310) | 28,063 (1,592) | 52,631 (3,366) | 39,625 (3,194) | 108,472 (5,188) |
| Multiplicity | 3.6 (3.5) | 2.7 (2.8) | 3.7 (3.7) | 4.8 (4.8) | 3.0 (2.9) |
| Mn I/σ(I) | 16.2 (2.0) | 10.6 (2.0) | 9.4 (1.9) | 9.0 (2.0) | 15.0 (2.0) |
| Mn(I) half-set corr. | 0.998 (0.667) | 0.995 (0.746) | 0.993 (0.479) | 0.998 (0.799) | 0.999 (0.574) |
| Completeness (%) | 99.8 (99.8) | 97.9 (98.7) | 98.3 (99.6) | 99.7 (99.7) | 96.2 (94.1) |
| Wilson B-factor (Å−2) | 17.3 | 22.0 | 17.03 | 21.7 | 17.3 |
| Model quality | |||||
| Twinning (operator, %) | NAb | NA | NA | NA | -h,-k,h+l, 49.8 |
| Monomers/asymetric unit | 1 | 1 | 2 | 2 | 2 |
| Rwork/Rfree value (%) | 15.2/20.0 | 17.0/20.6 | 17.1/22.7 | 18.4/24.1 | 13.7/16.5 |
| R.m.s. deviations | |||||
| Bonds (Å) | 0.017 | 0.005 | 0.010 | 0.009 | 0.014 |
| Angles (°) | 1.482 | 0.751 | 1.361 | 0.915 | 1.134 |
| Coordinates error (ML, Å)c | 0.17 | 0.22 | 0.12 | 0.24 | n/a |
| Protein residues | 285 | 283 | 555 | 557 | 562 |
| Average B factor (Å2) | |||||
| All atoms | 25.1 | 29.9 | 25.4 | 36.5 | 21.2 |
| Protein atoms | 23.4 | 28.4 | 23.8 | 36.4 | 19.1 |
| Fatty acid atoms | 17.5 | 19.8 | 31.2 | 33.9 | 30.3 |
| Solvent atoms | 38.9 | 41.9 | 37.7 | 37.8 | 30.6 |
| Ramachandran plot | |||||
| Favored (%) | 96.8 | 98.2 | 98.5 | 98.6 | 96.0 |
| Allowed (%) | 2.5 | 1.8 | 1.3 | 1.5 | 3.8 |
| Outliers (%) | 0.7 | 0 | 0.2 | 0.8 | 0.2 |
| Clashscore | 2.8 | 2.2 | 2.3 | 4.3 | 8.6 |
a Values in parentheses are for the highest resolution shell. Rmerge = Σ(I−〈I〉)/Σ(I); where I is the intensity measured for a given reflection, 〈I〉 is the average intensity for multiple measurements of this reflection. Rp.i.m. = (Σ[1/(n − 1)]∧1/2. Σ|I − 〈I〉|)/Σ(I). Rwork = Σ‖Fobs| − |Fcalc‖/Σ|Fobs|; where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree is Rwork for the 5% excluded reflections during refinement.
b NA, not applicable.
c ML is maximum likelihood.