Table 1. Crystallographic data-collection and refinement statistics for FXII-FnIE.
Values in parentheses are for the highest resolution shell.
| Native | Holmium-bound | |
|---|---|---|
| PDB code | 4bdx | 4bdw |
| Data-collection statistics | ||
| Wavelength () | 1.03961 | 1.53520 |
| Space group | I4122 | I4122 |
| Unit-cell parameters | ||
| a = b () | 96.8 | 96.3 |
| c () | 47.5 | 47.3 |
| = = () | 90 | 90 |
| Resolution | 48.391.62 (1.651.62) | 48.122.50 (2.622.50) |
| No. of reflections | 343282 | 44075 |
| No. of unique reflections | 14626 | 4061 |
| R merge † (%) | 7.5 (68.4) | 5.2 (30.8) |
| R merge † (lowest resolution shell‡) (%) | 6.2 | 3.9 |
| Completeness (%) | 99.8 (96.0) | 99.6 (97.1) |
| Multiplicity | 23.5 (10.7) | 10.9 (5.7) |
| I/(I) | 27.6 (3.5) | 28.4 (4.3) |
| CC1/2 | 0.999 (0.862) | 0.998 (0.911) |
| Anomalous completeness | 98.6 (91.0) | |
| Anomalous multiplicity | 5.8 (2.8) | |
| Wilson B factor (2) | 21.3 | 47.4 |
| Refinement statistics | ||
| R work/R free (%) | 21.6/24.9 | 21.9/23.5 |
| No. of atoms | ||
| Protein | 681 | 653 |
| Water | 67 | 15 |
| Acetate | 4 | |
| Holmium | 2 | |
| Chloride | 1 | |
| B factor (2) | ||
| Protein | 40.6 | 63.3 |
| FnI domain | 28.2 | 55.8 |
| EGF domain | 52.3 | 70.8 |
| Water | 41.3 | 55.8 |
| Acetate | 31.3 | |
| Holmium | 78.9 | |
| R.m.s. deviations | ||
| Bond lengths () | 0.008 | 0.003 |
| Bond angles () | 1.11 | 0.70 |
| Ramachandran plot§ | ||
| Favoured (%) | 98 | 95 |
| Outliers (%) | 0 | 0 |
†
R
merge = 
, where Ii(hkl) is the intensity of the ith observation of reflection hkl and I(hkl) is the weighted average of all i observations of reflection hkl.
‡
The lowest resolution shell was 48.398.72 for the native crystal and 48.398.29 for the holmium-bound crystal.
§
The Ramachandran plot statistics were obtained from the MolProbity server (Chen et al., 2010 ▶).