Table 1.
Data-collection and refinement statistics for the family II inorganic pyrophosphatase.
| Values in parentheses are for the highest resolution shell. | |
|---|---|
| Data collection | |
| Space group | R32 |
| Resolution range (Å) | 19.5–2.80 (2.9–2.8) |
| Wavelength (Å) | 1.5418 (Cu Kα) |
| Unit-cell parameters (Å) | a = b = 182.0, c = 132.6 |
| Reflections measured | 126779 (8798) |
| Unique reflections | 20708 (1035) |
| Completeness (%) | 99.2 (96.4) |
| Redundancy | 6.1 (4.4) |
| I/σ (I) | 12.3 (6.23) |
| R (%) | 16.3 (30.3) |
| Rmerged-F†(%) | 8.5 (14) |
| Refinement | |
| No. of reflections/No. in test set | 20708/1035 |
| Refined atoms (total/water/metal) | 4923/154/6 |
| Rwork‡(%) | 19.2 (30) |
| Rfree§(%) | 26.7 (35) |
| R.m.s.d. bond length (Å) | 0.012 |
| R.m.s.d. bond angle (°) | 1.49 |
| Overall B value (Å2) | 18.2 |
| Missing residues | A34 to A1, B34 to B1 |
| Ramachandran plot, residues in | |
| Most favoured region (%) | 86.5 |
| Additionally allowed region (%) | 13.5 |
†
Rmerged-F = Σ|AI(h,P) − AI(h,Q)|/0.5 Σ[AI(h,P) + AI(h,Q)], where AI = I1/2 if I ≥ 0 and AI = −I1/2 if I < 0. P and Q are two subsets of data (Diederichs & Karplus, 1997).
‡
Rwork = Σ||Fobs| − |Fcalc|/Σ |Fobs|
§
Rfree is the same as Rwork but for a subset that represents 5% of the data.