Table II.
Crystallographic data collection and refinement statistics for Hint-ethylsulfamoyl adenosine
| space group | P43212 |
| unit cell dimensions (Å) | a=b=39.88, c=142.3 |
| reflections (measured / unique) | 95,355 / 10,698 |
| resolution limits (Å) | 23-1.8 |
| completeness (%) | 93.9 (88.3)1 |
| Rsym (%)2 | 6.5 (14.3)1 |
| I/σ | 9.2 (5.1)1 |
| multiplicity | 8.4 (3.4)1 |
| Rwork (%)3 | 21.6 (29.9)1 |
| Rfree (%)4 | 24.2 (28.1)1 |
| protein and nucleotide nonhydrogen atoms | 961 |
| water molecules | 72 |
| root mean square difference, bond lengths (Å) | 0.013 |
| root mean square difference, bond angles (°) | 1.4 |
| average B factor (Å2) | 16.9 |
1
Numbers in parentheses refer to data in the 1.86 to 1.80Å shell.
2
Rsym = Σ|I-<I>|/Σ<I> in which I is a measured intensity and <I> is the average intensity from multiple measurements of symmetry-related reflections.
3
Rwork = Σ|Fo- Fc|/ΣFo.
4
Rfree was calculated as for Rwork using a test set of reflections (7%) not used for refinement.