Table I. X-ray diffraction data collection and refinement statistics.
| Statistic Value | pAnca- UA*0101 |
|---|---|
| Data collection | |
| Space group | I222 |
| Cell dimensions | |
| a, b, c (Å) | 40.919, 93.69, 246.353 |
| a, b, γ (°) | 90, 90, 90 |
| Resolution (Å) | 19.92–1.40 |
| Rmergea | 0.143 (0.381)b |
| Average I/σ | 7.70 (6.50)b |
| Completeness (%) | 76.96% (100.00%)b |
| N (observed) | 760,548 |
| N (unique) | 72,758 |
| Redundancy | 10.50 |
| Refinement | |
| Resolution (Å) | 19.92–2.50 |
| Rwork/Rfreec | 0.185/0.247 |
| B-factors | 32.36 |
| RMSD (bonds) | 0.009 |
| RMSD (angles) | 1.115 |
| Ramachandran statistics | |
| Most favored (%) | 98.07 |
| Allowed (%) | 1.93 |
| Disallowed (%) | 0.00 |
a
Rmerge = Σhkl Σi |Ii(hkl) – 〈I(hkl)〉 |/Σhkl Σi Ii(hkl), where Ii(hkl) is the observed intensity, and 〈I(hkl)〉 is the average intensity from multiple measurements.
b
Values in parentheses are for the highest-resolution shell.
c
R = Σhkl || Fobs | – k | Fcalc | |Σhkl | Fobs |, where Rfree is calculated for a randomly chosen 5% of reflections, and Rwork is calculated for the remaining 95% of reflections used for structure refinement.