Table 1.
Data collection and refinement statistics for the XC-43-thrombin complex
| Crystal | Thrombin/XC-43 |
| Resolution (Å) | 50–2.15 |
| Beamline | 22-ID |
| Wavelength (Å) | 1.000 |
| Completeness (total/high resolution shell) | 99.9/100 |
| Average Redundancy (total/high resolution shell) | 11.2/11.6 |
| Rmerge (total/high resolution shell, %) | 8.5/69.7 |
| CC1/2 (total/high resolution shell) | 99.9/94.2 |
| I/sigI (total/high resolution shell) | 18.3/4.2 |
| Observed reflections | 1,825,903 |
| Unique Reflections | 163,186 |
| Space group | P212121 |
| Unit cell dimensions (Å) | |
| a | 113.3 |
| b | 136.3 |
| c | 193.9 |
| α, β, γ (˚) | 90 |
| Refinement | |
| Total non-H protein atoms | 15,074 |
| Total non-H solvent atoms | 1163 |
| RMS deviations | |
| Bond lengths (Å) | 0.007 |
| Bond angles (˚) | 0.868 |
| Mean B factors (Å2) | |
| Protein | 42.97 |
| Solvent | 45.43 |
| Molprobity analysis | |
| Ramachandran plot (favored/allowed, %) | 97.42/2.58 |
| Clashscore | 1.68 |
| Rotamer outliers (%) | 0.5 |
| Coordinate error ML (Å, Phenix) | 0.18 |
| Rcryst/Rfree | 0.166/0.193 |