Table 1 Summary of crystallographic data and refinement statistics.
From: Atomic description of the immune complex involved in heparin-induced thrombocytopenia
PF4/Fondaparinux | KKO-Fab | KKO-Fab/PF4 tetramer | RTO-Fab/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 | 5,913 | 24,599 | 10,642 | 60,619 |
Rwork/Rfree | 0.224/0.245 | 0.200/0.262 | 0.317/0.382 | 0.257/0.297 |
No. atoms | ||||
Protein | 973 | 3,322 | 8,548 | 30,074 |
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 |
