TABLE 2.
Crystallographic data and refinement statistics
| Data collection | |
| Space group | P41212 |
| Unit cell parameters | |
| a, b, c (Å) | 73.6, 73.6, 114.3 |
| α, β, γ | 90°, 90°, 90° |
| Resolution (Å) | 25−2.5 (2.76−2.50)a |
| Observed reflections | 433,471 |
| Unique reflections | 19,908 |
| Completeness (%) | 99.9 (100.0) |
| Rp.i.m.b | 0.106 (0.389) |
| <I/σ> | 46.5 (2.8) |
| Redundancy | 27.3 (28.1) |
| Experimental phasing | |
| Space group | P41212 |
| No. of iodide sites | 6 |
| Figure of merit (before/after density modification) | 0.284/0.480 |
| Refinement | |
| Space group | P41 |
| Twinning (%) | 50.0 |
| Twinning operator | h, −k, −l |
| Resolution (Å) | 23.6−2.5 (2.63−2.50) |
| Reflections used | 19,699 |
| Rwork (%)c | 25.2 (33.9) |
| Rfree (%) | 28.6 (33.7) |
| Model quality | |
| RMSD bond length (Å) | 0.004 |
| RMSD bond angles | 0.865° |
| Luzzati coordinate error (Å) | 0.523 |
a
Numbers in parentheses correpond to the highest resolution shell.
b
Rp.i.m. = ∑hkl[1/(N − 1)]½∑i|Ii(hkl) − hkl|/∑hkl∑iIi (hkl).
c
R = 
.