Table 1.
Data collection and refinement statistics
| nCBL | CBL–S | E2–pCBL–S | E2–pCBLY368F–S | E2–pCBLLHR–RING | |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | C2221 | P65 | P6522 | P6522 | P3221 |
| Cell dimensions | |||||
| a, b, c (Å) | 146.8, 146.8, 348.2 |
93.6, 93.6, 189.6 |
75.3, 75.3, 459.7 |
74.1, 74.1, 449.7 |
115.9, 115.9, 52.6 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 50–2.67(2.81– 2.67)1 |
50–2.0(2.07– 2.0) |
30–2.7(2.85– 2.7) |
30–2.79(2.94– 2.79) |
40–2.21(2.27– 2.21) |
| Rsym or Rmerge | 0.072(0.317) | 0.078(0.524) | 0.061(0.636) | 0.094(0.615) | 0.081(0.635) |
| I / σI | 11.0(3.4) | 30.3(2.5) | 29.9(4.2) | 18.9(3.3) | 11.6(2.8) |
| Completeness (%) | 97.6(96.5) | 99.9(99.7) | 99.5(98.6) | 99.4(96.8) | 99.6(100) |
| Redundancy | 3.4(3.0) | 3.8(3.4) | 16.8(13.6) | 19.0(13.5) | 6.0(6.1) |
| Refinement | |||||
| Resolution (Å) | 50–2.67 | 50–2.0 | 30–2.7 | 30–2.79 | 40–2.21 |
| No. reflections | 101826 | 63238 | 22290 | 19374 | 20424 |
| Rwork / Rfree | 0.218/0.263 | 0.158/0.18 | 0.203/0.268 | 0.187/0.266 | 0.168/0.205 |
| No. atoms | |||||
| Protein | 18693 | 6277 | 4261 | 4264 | 1820 |
| Ligand/ion | 18 | 6 | 3 | 3 | 3 |
| Water | 121 | 340 | 10 | 24 | 132 |
| B-factors | |||||
| Protein | 57.2 | 39.9 | 102.0 | 84.4 | 53.4 |
| Ligand/ion | 56.3 | 34.2 | 92.5 | 87.6 | 38.2 |
| Water | 48.4 | 38.0 | 67.5 | 57.9 | 57.3 |
| R.m.s. deviations | |||||
| Bond lengths (Å) | 0.011 | 0.008 | 0.009 | 0.009 | 0.008 |
| Bond angles (°) | 1.35 | 1.142 | 1.308 | 1.227 | 1.185 |
1
Values in parentheses are for highest-resolution shell.