Table 1.
Data collection statistics.
| 0% D2O | 100% D2O | |
|---|---|---|
| Crystal parameters | ||
| Space group | P6522 | P212121 |
| Cell dimensions | a=b=52.48, c=218.03 | a=52.66, b=87.96, c=211.75 |
|
| ||
| Data collection | ||
| Beamline | DLS I24 | DLS I24 |
| Wavelength (Å) | 0.9778 | 1.5498 |
| Resolution (Å) | 3.1-45.45 3.1-47.15 |
(3.1-3.18) (3.1-3.18) |
| Unique observations | 3659 (250) | 18325 (1290) |
| R sym | 0.072 (0.443) | 0.076 (0.45) |
| <I>/σI | 15.2 (3.2) | 14.2 (3.0) |
| Completeness (%) | 98.7 (99.5) | 98.7 (97.3) |
| Redundancy | 4.2 (4.6) | 4.9 (4.9) |
|
| ||
| Refinement | ||
| Rwork/Rfree (%) | 26.8/33.2 | 25.9/30.2 |
| Number of protein residues rmsd stereochemistry |
131 | 777 |
| Bond lengths (Å) | 0.010 | 0.009 |
| Bond angles (°) | 1.811 | 1.609 |
| Ramachandran analysis | ||
| Residues in outlier regions | 0 | 0 |
| Residues in favoured regions | 93.7% | 90.9% |
| Residues in allowed regions | 100% | 100% |
Numbers in parentheses refer to the outermost resolution shell.
Rsym = ∑ |I -<I>| / ∑I where I is the integrated intensity of a given reflection and <I> is the mean intensity of multiple corresponding symmetry-related reflections.
Rwork = ∑ ∥Fo| - |Fc∥ / ∑ Fo where Fo and Fc are the observed and calculated structure factors respectively.
Rfree = Rwork calculated using ~10% random data excluded from the refinement. rmsd stereochemistry is the deviation from ideal values.
Ramachandran analysis was carried out using Molprobity [38].