Table 2.
Crystallographic data for Thrombin180/220
| PDB entry | 7SR9 |
| Buffer/salt | 0.1 M Tris, pH 8.5, 0.2 M Li2SO4 |
| PEG | 4000 (30%) |
| Data collection: | |
| Wavelength (Å) | 1.54 |
| Space group | C2 |
| Unit cell dimensions (Å) | a = 99, b = 78.5, c = 49.6, β = 103.2° |
| Molecules/asymmetric unit | 1 |
| Resolution range (Å) | 40–2.1 |
| Observations | 63,767 |
| Unique observations | 21,066 |
| Completeness (%) | 96.9 (86.8) |
| Rsym (%) | 6.7 (37.3) |
| I/σ(I) | 14.2 (2.2) |
| Refinement: | |
| Resolution (Å) | 40–2.1 |
| Rcryst, Rfree | 0.18, 0.22 |
| Reflections (working/test) | 19,962/1073 |
| Protein atoms | 2336 |
| Solvent molecules | 191 |
| Rmsd bond lengthsa (Å) | 0.010 |
| Rmsd anglesa (°) | 1.4 |
| Rmsd ΔB (Å2) (mm/ms/ss)b | 1.71/1.61/2.49 |
| <B> protein (Å2) | 36.1 |
| <B> solvent (Å2) | 43.0 |
| Ramachandran plot: | |
| Most favored(%) | 100 |
| Generously allowed (%) | 0 |
| Disallowed (%) | 0 |
a
Root-mean-squared deviation (Rmsd) from ideal bond lengths and angles and Rmsd in B-factors of bonded atoms.
b
mm, main chain-main chain; ms, main chain-side chain; ss, side chain-side chain.