Table 1. X-ray Diffraction Data Statistics and Model Parameters.
| protein variant | SvS-A2 | SvS-A2 | SvS-A2 (205–209) | SvS-A2 | SvS-A2 |
|---|---|---|---|---|---|
| (W79F, G83L) | (DREMH/AQDLE) | (A224I) | (W156Y) | ||
| PDB code | 6TBD | 6TJA | 6TIV | 6THU | 6TJZ |
| beamline | ESRF/ID23-1 | MAX-IV/Biomax | MAX-IV/Biomax | MAX-IV/Biomax | MAX-IV/Biomax |
| space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Unit cella | |||||
| a, b, c (Å) | 75.3, 105.5, 105.5 | 74.8, 104.9, 108.7 | 74.1, 104.2, 108.2 | 74.9, 105.1, 108.3 | 74.9, 104.6, 109.2 |
| a, β, γ (deg) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| resolution (Å) | 42.20–2.30 | 29.41–2.27 | 29.66–2.38 | 43.02–2.6 | 40.66–2.4 |
| (2.38–2.30) | (2.34–2.27) | (2.48–2.38) | (2.72–2.6) | (2.49–2.40) | |
| no. of unique reflections | 37596 (3635) | 40139 (3637) | 34458 (4109) | 26961 (3237) | 34301 (3555) |
| I/σ(I) | 9.0 (2.9) | 9.7 (2.7) | 7.7 (3.0) | 15.1 (2.4) | 10.8 (1.9) |
| redundancy | 5.2 (5.2) | 5.6 (5.6) | 6.7(6.7) | 6.6 (6.9) | 5.6 (5.0) |
| completeness (%) | 99.1 (99.3) | 99.8 (99.6) | 99.8 (98.8) | 99.9 (100.0) | 100.0 (99.9) |
| Rmerge | 0.139 (0.677) | 0.100 (0.528) | 0.129 (0.526) | 0.072 (0.700) | 0.064 (0.642) |
| Rpim | 0.075 (0.406) | 0.050 (0.264) | 0.057 (0.234) | 0.033 (0.312) | 0.031 (0.353) |
| CC(1/2) | 0.991 (0.785) | 0.976 (0.853) | 0.994 (0.855) | 0.999 (0.801) | 0.999 (0.739) |
| Wilson B-value (Å2) | 40.3 | 30.0 | 26.0 | 50.7 | 61.5 |
| Refinement | |||||
| R | 0.184 | 0.185 | 0.187 | 0.19 | 0.180 |
| Rfree | 0.218 | 0.220 | 0.21 | 0.216 | 0.221 |
| Number of atoms/B-factor Å2 | |||||
| overall | 5381/36.0 | 5360/41.1 | 5545/32.2 | 5206/63.0 | 5265/65.9 |
| protein | 5107/36.1 | 5121/42.0 | 5159/31.8 | 5161/66.8 | 5206/69.2 |
| PEG | n/a | 21/40.9 | 94/45.5 | n/a | n/a |
| water | 274/34.0 | 218/35.7 | 292/32.4 | 45/55.5 | 59/59.4 |
| rmsd from ideal geometry | |||||
| Bond length (Å) | 0.0160 | 0.0098 | 0.0107 | 0.0081 | 0.0075 |
| Bond angles (deg.) | 1.58 | 1.63 | 1.70 | 1.57 | 1.53 |
| Ramachandran Plot N of residues (%) | |||||
| in preferred regions | 619 (99.20%) | 623 (98.26%) | 622 (97.19%) | 607 (95.44%) | 627(97.21%) |
| in allowed regions | 5 (0.80%) | 11 (1.74%) | 17 (2.66%) | 29 (4.56%) | 18 (2.79%) |
| outliers | 0 (0.0%) | 0 (0.0%) | 1 (0.16%) | 0 (0.0%) | 0 (0.0%) |
a
Values in parentheses are for the highest resolution shell.