Table 1.
X-ray Data Collection and Refinement Statistics
| Caskin1 (E470-L605)-6His (PDB code 3SEI)1 |
Caskin1 6His-(E470-G615) (PDB code 3SEN)2 |
|
|---|---|---|
| Data collection | ||
| Space group | P41 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 93.11, 93.11, 39.75 | 92.23, 94.60, 118.63 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 90-2.40 (2.49-2.40)* | 100-3.10 (3.21-3.10) |
| Rsym or Rmerge | 0.114 (0.503) | 0.085 (0.590) |
| I / σI | 17.2 (4.2) | 24.9 (4.3) |
| Completeness (%) | 100 (100) | 99.9 (100) |
| Redundancy | 6.4 (6.5) | 9.9 (10.2) |
| Refinement | ||
| Resolution (Å) | 93.25-2.39 | 73.96-3.10 |
| No. reflections | 13059 | 18253 |
| Rwork / Rfree | 0.201 / 0.243 | 0.240 / 0.281 |
| No. atoms | ||
| Protein | 2310 | 4391 |
| Ligand/ion | 2 | 1 |
| Water | 106 | 0 |
| B-factors | ||
| Protein | 37.7 | 114 |
| Ligand/ion | 65.5 | 45.3 |
| Water | 9.9 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.0151 | 0.0063 |
| Bond angles (°) | 1.481 | 0.907 |
1,2
A single crystal was used for the collection of each dataset.
*
Values in parentheses are for highest-resolution shell.