Table 2.
Crystallographic data and refinement statistics
| PAD4/H3-1 | PAD4/H3-2 | PAD4/H4 | |
|---|---|---|---|
| Crystallographic data | |||
| Space group | C2 | C2 | C2 |
| Cell dimensions | |||
| a, Å | 146.3 | 146.1 | 146.2 |
| b, Å | 60.8 | 60.1 | 60.6 |
| c, Å | 115.1 | 115.7 | 115.2 |
| β, ° | 124.3 | 124.3 | 124.2 |
| Resolution range, Å | 50.0–2.00 | 50.0–2.07 | 50.0–2.25 |
| Total observations | 233,822 | 222,220 | 153,298 |
| Unique reflections | 55,675 | 47,513 | 39,724 |
| Completeness, % | 97.7 (96.2) | 92.6 (63.9) | 98.3 (98.2) |
| Rmerge,* % | 5.6 (39.5) | 6.2 (33.3) | 6.1 (34.5) |
| 〈I/σ (I)〉 | 17.5 | 15.6 | 16.5 |
| Refinement statistics | |||
| Resolution, Å | 2.10 | 2.10 | 2.25 |
| Reflections used | 43,126 | 41,436 | 35,325 |
| Rwork/Rfree,† % | 20.2/24.1 | 20.2/24.6 | 19.9/24.8 |
| No. of atoms | |||
| PAD4 (C645A) | 4,952 | 4,937 | 4,943 |
| Histone peptide | 39 | 40 | 37 |
| Ca2+ ion | 5 | 5 | 5 |
| Water molecule | 224 | 191 | 154 |
| rms deviation | |||
| Bond length, Å | 0.012 | 0.012 | 0.012 |
| Bond angle, ° | 1.465 | 1.468 | 1.622 |
Values in parentheses are for the highest-resolution shell.
*Rmerge = ΣhΣi|I(h)i−〈I(h)〉|/ΣhΣiI(h)i.
†Rwork/Rfree = Σ|Fo| − |Fc|/Σ|Fo|, where Rwork and Rfree are calculated by using the working and free reflection sets, respectively. Rfree reflections (10% of the total) were held aside throughout refinement.