TABLE 1.
Data collection and refinement
| Parameter | Value(s)a for: |
||||
|---|---|---|---|---|---|
| HA | HA–3-SLN | NA | NA-Ose | NA-Zan | |
| Data collection statistics | |||||
| Space group | P1 | P1 | I4 | I4 | I4 |
| Cell dimensions (Å) | 80.06, 103.16, 110.86 | 79.54, 102.33, 109.67 | 90.82, 90.82, 110.45 | 90.67, 90.67, 108.354 | 90.45, 90.45, 108.98 |
| Cell angle (°) | 89.95, 90, 90.28 | 90.02, 90.02, 89.51 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 50–1.9 (1.95–1.9) | 50–2.5 (2.59–2.5) | 50–1.8 (1.85–1.8) | 50–1.95 (2–1.95) | 50–1.95 (2–1.95) |
| Rsym or Rmerge | 0.111 (0.646) | 0.101 (0.597) | 0.088 (0.291) | 0.115 (0.421) | 0.075 (0.272) |
| I/σ | 12.4 (2.6) | 15.4 (2.3) | 20.5 (3.2) | 22.7 (4.2) | 25.9 (5.1) |
| Completeness (%) | 97.1 (93.1) | 96.5 (92.2) | 94.9 (84.5) | 99.1 (92.7) | 97.5 (99.3) |
| Redundancy | 3.8 (3.6) | 3.7 (3.5) | 2.7 (2.1) | 4.6 (3.9) | 2.8 (2.6) |
| Refinement | |||||
| Resolution (Å) | 50–1.9 (1.95–1.9) | 50–2.5 (2.59–2.5) | 50–1.8 (1.85–1.8) | 50–1.95 (2–1.95) | 50–1.95 (2–1.95) |
| No. of reflections (total) | 1,032,389 | 423,475 | 103,969 | 146,772 | 85,252 |
| No. of reflections (test) | 272,212 | 115,418 | 39,209 | 32,134 | 31,115 |
| Rwork/Rfree | 16.9/19.5 | 18.5/23.6 | 14.6/17.1 | 17.3/20.1 | 20.4/24.2 |
| No. of atoms | 26,664 | 24,811 | 3,344 | 3,323 | 3,033 |
| RMSD, bond length (Å) | 0.007 | 0.015 | 0.021 | 0.008 | 0.019 |
| RMSD, bond angle (°) | 1.12 | 1.74 | 2.04 | 1.15 | 2.18 |
| MolProbity scoresb | |||||
| Favored (%) | 97 | 96 | 94 | 96 | 91 |
| % Outliersc | 0 | 0.24 (7/2,922) | 0 | 0 | 0.26 (1/386) |
| PDB code | 4WA1 | 4WA2 | 4WA3 | 4WA4 | 4WA5 |
a
The numbers in parentheses refer to the highest-resolution shell unless otherwise specified.
b
Data from the Molprobity server (39).
c
For the outlier values, the numbers in parentheses are the number of outlier residues and the total number of residues.