Table 1.
Summary of crystallographic data and refinement statistics.
| PF4/Fondaparinux | KKOFab | KKOFab/PF4 tetramer | RTOFab/PF4 monomer | |
|---|---|---|---|---|
| Data Collection | ||||
| Beamline | X4A/X4C(BNL) | X6A(BNL) | X4A/X4C(BNL) | X4A/X4C(BNL) |
| wavelength (Å) | 0.9791 | 0.9795 | 0.9792 | 2.07 |
| Space group | P3221 | P212121 | P212121 | P21212 |
| Cell dimensions | a = 67.33 Å | a = 41.48 Å | a = 49.49 Å | a = 161.42 Å |
| b = 67.33 Å | b = 92.12 Å | b = 99.34 Å | b = 171.87 Å | |
| c =61.76 Å | c =122.14 Å | c = 261.74 Å | c = 208.16 Å | |
| α = β = 90°, γ =120° | α = β = γ = 90° | α = β = γ = 90° | α = β = γ = 90° | |
| Resolution * (Å) | 2.50 (2.54-2.50) | 2.20 (2.28-2.20) | 4.10(4.17-4.10) | 3.75 (3.81-3.75) |
| Rsym or Rmerge | 0.057(0.72) | 0.088(0.66) | 0.089(0.44) | 0.154(1.65) |
| I / σI | 22.6(3.0) | 10.8(2.2) | 7.9(1.9) | 6.8(2.9) |
| Completeness (%) | 98.2(98.6) | 94.4(98.5) | 87.9(61.3) | 99.4(98.9) |
| Redundancy | 10.3(10.0) | 5.1(4.9) | 8.9(4.5) | 26.5(25.6) |
| Refinement | ||||
| Resolution(Å) | 22.76-2.50 | 30.8-2.20 | 20-4.11 | 50-3.74 |
| No.unique reflections | 5913 | 24599 | 10642 | 60619 |
| Rwork / Rfree | 0.224/0.245 | 0.200/0.262 | 0.317/0.382 | 0.257/0.297 |
| No. atoms | ||||
| Protein | 973 | 3322 | 8548 | 30074 |
| Solvent | 17 | 99 | 0 | 0 |
| B-factors(Å2) | ||||
| Protein | 95 | 37 | 268 | 134 |
| ligand | 157 | NA | NA | NA |
| R.m.s deviations | ||||
| Bond lengths(Å) | 0.006 | 0.008 | 0.006 | 0.007 |
| Bond angles (°) | 0.93 | 1.17 | 0.92 | 1.34 |
| Ramachandran(%) | ||||
| Favored/disallowed | 100/0 | 99.4/0.3 | 97.1/0.8 | 97.4/1.0 |
*
Values in the outermost shell are given in parentheses