Table 3.
Data collection and refinement statistics
Values in parentheses are for the outer-resolution shell.
| T. antarctica var. borealis | T. hyalina | S. marinoi | C. socialis | |
|---|---|---|---|---|
| PDB code | 5MZ2 | 5N9Z | 6FTL | 5OYA |
| Data collection | ||||
| X-ray source | ESRF ID14:2 | ESRF ID14:3 | Lund X711 | ESRF ID29 |
| Wavelength (Å) | 0.933 | 0.931 | 1.087 | 0.969 |
| Resolution (Å) | 1.9 | 1.9 | 2.6 | 1.8 |
| Space group | P21 | P21 | P41212 | C2 |
| Unit cell parameters | ||||
| a, b, c (Å) | 118.3, 220.1, 124.4 | 118.0, 220.0, 124.3 | a = b = 111.0, c = 396.4 | 118.2, 219.1, 220.2 |
| β (degrees) | 118.4 | 118.3 | 90.2 | |
| No. of reflections | 3,067,613 | 2,653,566 | 1,535,835 | 1,195,289 |
| No. of unique reflections | 437,345 | 432,731 | 75,003 | 495,177 |
| Completeness (%) | 99.9 (99.7) | 99.0 (98.5) | 96.9 (75.8) | 96.1 (94.9) |
| Rmergea | 0.117 (0.388) | 0.066 (0.251) | 0.178 (0.956) | 0.092 (0.668) |
| Refinement | ||||
| Residues in model | L: 3/4-483/484 | L: 4-484 | L: 3-484 | L: 15/16-483 |
| S: 1-139 | S: 1-139 | S: 1-139 | S: 1-139 | |
| No water molecules | 3 659 | 3 107 | 354 | 2946 |
| No ethylene glycol molecules | 20 | 15 | 18 | 24 |
| Rcrystb | 0.143 (0.166) | 0.151 (0.179) | 0.171 (0.296) | 0.167 (0.317) |
| Rfreec | 0.176 (0.218) | 0.182 (0.223) | 0.238 (0.364) | 0.192 (0.331) |
| r.m.s.d.d from ideal values | ||||
| Bond lengths (Å) | 0.006 | 0.007 | 0.011 | 0.012 |
| Bond angles (degrees) | 0.922 | 0.973 | 1.57 | 1.36 |
| Ramachandran analysis (%) | ||||
| Favored | 98 | 98 | 96 | 97 |
| Allowed | 2 | 2 | 4 | 3 |
| Outliers | 0 | 0 | 0 | 0 |
a Rmerge = Σhkl Σi |Ii(hkl) − 〈I(hkl)〉|/Σhkl Σi Ii(hkl), where 〈I(hkl)〉 is the average intensity of symmetry-equivalent reflections.
b Rwork = Σhkl‖Fo| − |Fc‖/Σhkl|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
c Rfree calculated from a randomly chosen 5% of all unique reflections.
d Root mean square deviation.