Table 2.
Data collection and refinement statistics for E5.1 and V4.4 H5 HA
| Data set | E5.1/apo | E5.1/LSTa | E5.1/LSTc | V4.4/apo | V4.4/LSTa | V4.4/LSTc |
|---|---|---|---|---|---|---|
| Space group | P21 | P21 | P21 | P6 | P6 | P6 |
| Unit cell (Å) | a = 70.8, | a = 73.1, | a = 69.9, | a = b = | a = b = | a = b = |
| b = 235.8, | b = 234.2, | b = 228.5, | 133.0, | 130.8, | 130.3, | |
| c = 71.5 | c = 72.9 | c = 70.7 | c = 134.7 | c = 133.4 | c = 133.6 | |
| β angle (deg.) | β = 114.4 | β = 115.5 | β = 114.3 | |||
| Resolution (Å)a | 50.0−2.60 | 50.0−2.60 | 50.0−2.70 | 50.0−2.70 | 50.0−2.70 | 50.0−2.70 |
| (2.64−2.60) | (2.64−2.60) | (2.76−2.70) | (2.75−2.70) | (2.76−2.70) | (2.76−2.70) | |
| X-ray source | SSRL 12-2 | APS 23ID-B | APS 23ID-B | APS 23ID-B | APS 23ID-B | APS 23ID-B |
| Unique reflections | 57,168 | 57,187 | 52,960 | 33,778 | 34,678 | 34,751 |
| Redundancya | 2.4 (1.7) | 3.3 (3.0) | 2.6 (2.4) | 6.2 (6.3) | 7.5 (5.2) | 7.4 (4.8) |
| Average I/σ(I)a | 15.3 (1.5) | 17.1 (1.6) | 15.7 (1.6) | 29.9 (1.9) | 13.5 (1.2) | 18.5 (1.3) |
| Completenessa | 86.8 (67.1) | 89.4 (87.6) | 94.9 (91.5) | 90.5 (90.4) | 98.1 (79.4) | 97.9 (77.5) |
| Rsyma,b | 0.09 (0.46) | 0.11 (0.88) | 0.07 (0.67) | 0.15 (0.41) | 0.16 (0.71) | 0.13 (0.63) |
| Rpima,b | 0.07 (0.43) | 0.07 (0.51) | 0.05 (0.53) | 0.13 (0.32) | 0.06 (0.29) | 0.05 (0.27) |
| CC1/2a | 0.992(0.628) | 0.993(0.563) | 0.996(0.588) | 0.998(0.688) | 0.997(0.864) | 0.998(0.871) |
| HA protomers in a.u. | 3 | 3 | 3 | 1 | 1 | 1 |
| Vm (Å3/Da) | 3.2 | 3.3 | 3.0 | 6.0 | 5.7 | 5.7 |
| Reflections in refinement | 57,100 | 57,132 | 52,908 | 33,771 | 34,531 | 34,581 |
| Refined residues | 1,494 | 1,494 | 1,494 | 498 | 498 | 498 |
| Refined waters | 179 | 167 | 160 | 139 | 90 | 49 |
| Refined ligand atoms | – | 108 | 171 | – | 46 | 46 |
| Rcrystc | 0.196 | 0.202 | 0.201 | 0.197 | 0.214 | 0.230 |
| Rfreed | 0.236 | 0.249 | 0.249 | 0.232 | 0.250 | 0.270 |
| B-values (Å2) | ||||||
| Protein | 59 | 59 | 46 | 65 | 54 | 68. |
| Ligand | – | 66 | 51 | – | 68 | 76 |
| Waters | 39 | 41 | 23 | 53 | 46 | 59 |
| Wilson B-values (Å2) | 52 | 55 | 57 | 71 | 48 | 55 |
| Ramachandran values (%)e | 94.2, 0 | 94.7, 0.1 | 95.3, 0.1 | 93.1, 0.6 | 93.5, 1.0 | 92.8, 0.4 |
| r.m.s.d. bond (Å) | 0.010 | 0.010 | 0.010 | 0.008 | 0.008 | 0.008 |
| r.m.s.d. angle (deg.) | 1.29 | 1.30 | 1.27 | 1.18 | 1.17 | 1.13 |
| PDB codes | 5E2Y | 5E2Z | 5E30 | 5E32 | 5E34 | 5E35 |
Parentheses denote outer-shell statistics.
Rsym = ΣhklΣi |Ihkl,i − <Ihkl>| /ΣhklΣi Ihkl,i and Rpim = Σhkl[1/(N−1)]1/2Σi |Ihkl,i − <Ihkl>| /ΣhklΣi Ihkl,i, where Ihkl,i is the scaled intensity of the ith measurement of reflection h, k, l, <Ihkl> is the average intensity for that reflection, and N is the redundancy. Rpim = Σhkl (1/(n−1))1/2 Σi | Ihkl,i − <Ihkl> | / Σhkl Σi Ihkl,i, where n is the redundancy
Rcryst = Σhkl |Fo − Fc| / Σhkl |Fo|, where Fo and Fc are the observed and calculated structure factors.
Rfree was calculated as for Rcryst, but on 5% of data excluded before refinement.
The values are percentage of residues in the favored and outliers regions analyzed by MolProbity (Chen et al., 2010).