Table 1.
Crystallography data and refinement statistics
Statistics for the highest-resolution shell are shown in parentheses.
| Parameters | Unliganded | With Neu5Ac | With Neu5Gca |
|---|---|---|---|
| Wavelength | 1.03 | 0.9793 | 0.9546 |
| Resolution range (Å) | 29.43–2.19 (2.27–2.19) | 19.52 − 1.49 (1.52 − 1.49) | 28.99 − 2.48 (2.59 -2.48) |
| Space group | P 1 21 1 | P 21 21 21 | C 1 2 1 |
| Unit cell | |||
| a (Å) | 43.9 | 73.4 | 134.4 |
| b (Å) | 79.3 | 89.6 | 70.1 |
| c (Å) | 68.4 | 90.8 | 113.1 |
| α, β, γ (degrees) | 90, 91.2, 90 | 90, 90, 90 | 90, 114.2, 90 |
| Total reflections | 90,314 (7117) | 604,746 (23,207) | 124,762 (11,816) |
| Unique reflections | 24,030 (1961) | 93,977 (4237) | 33,076 (3289) |
| Multiplicity | 3.8 (3.6) | 6.4 (5.5) | 3.8 (3.6) |
| Completeness (%) | 99.5 (94.9) | 96.8 (88.6) | 97.2 (85.6) |
| Mean I/σ(I) | 7.00 (3.00) | 19 (4.9) | 7.2 (2.3) |
| Wilson B-factor | 31.7 | 11.2 | 36.6 |
| Rmerge | 0.178 (1.175) | 0.058 (0.538) | 0.116 (0.549) |
| Rmeas | 0.209 (1.382) | 0.063 (0.591) | 0.135 (0.641) |
| Rpim | 0.108 (0.72) | 0.024 (0.237) | 0.069 (0.329) |
| CC1/2 | 0.985 (0.37) | 0.999 (0.807) | 0.993 (0.502) |
| Reflections used in refinement | 24,004 (2281) | 93,931 (9021) | 33,071 (2840) |
| Reflections used for Rfree | 1191 (102) | 4864 (459) | 1647 (118) |
| Rwork | 0.20 (0.26) | 0.17 (0.26) | 0.17 (0.26) |
| Rfree | 0.26 (0.29) | 0.19 (0.28) | 0.25 (0.38) |
| Number of non-hydrogen atoms | 3974 | 4555 | 7869 |
| Macromolecules | 3847 | 3972 | 7667 |
| Ligands | 21 | 44 | |
| Solvent | 127 | 562 | 202 |
| Protein residues | 488 | 485 | 964 |
| Root mean square deviation | |||
| Bonds (Å) | 0.008 | 0.005 | 0.01 |
| Angles (degrees) | 0.96 | 0.8 | 1.02 |
| Ramachandran (%) | |||
| Favored | 94.86 | 96.27 | 93.96 |
| Allowed | 4.94 | 3.73 | 5.73 |
| Outliers | 0 | 0 | 0 |
| B-factor | |||
| Average | 28.91 | 18.23 | 40.86 |
| Macromolecules | 28.83 | 16.75 | 40.29 |
| Ligands | 9.97 | 32.53 | |
| Solvent | 27.26 | 29.01 | 38.44 |
| PDB code | 5ZA4 | 5Z99 | 5YYB |
a This data set is also the data set from the peak wavelength of selenomethionine protein used to determine the structure.