Table 1. Crystallographic Data Collection and Refinement Statistics.
| PIR1-C152S-coreFED | PIR1-C152S-core | |
|---|---|---|
| Data Collectiona | ||
| wavelength (Å) | 0.9789 | 1.070 |
| space group | P213 | P212121 |
| unit cell dimensions | a = 92.7 Å, b = 92.7 Å, c = 92.7 Å | a = 51.0 Å, b = 62.7 Å, c = 178.8 Å |
| α = β = γ = 90° | α = β = γ = 90° | |
| resolution range (Å) | 15.0–1.85 | 15.0–1.20 |
| Wilson B factor (Å2) | 35.0 | 23.8 |
| total no. of observations | 163375 | 2783883 |
| no. of unique observations | 22788 | 163044 |
| completeness (%) | 99.1 (100) | 91.0 (55.2) |
| Rsymb (%) | 6.6 (51.5) | 6.3 (48.2) |
| ⟨I⟩/⟨σ(I)⟩ | 57.3 (5.0) | 20.1 (3.0) |
| Refinement | ||
| resolution (Å) | 15.0–1.85 | 6.0–1.20 |
| no. of reflections | 22769 | 153934 |
| Rwork, Rfreec (%) | 16.85, 18.75 | 13.73, 16.99 |
| no. of copies in the asymmetric unit | 1 | 3 |
| no. of water molecules | 181 | 973 |
| B value of the model (Å2) | ||
| protein | 43.0 | 22.5 |
| water | 50.0 | 38.1 |
| Pi | 29.5 | 15.4 |
| Cl | 27.1 | 14.1 |
| rmsd from ideal | ||
| bond lengths (Å) | 0.012 | 0.009 |
| bond angles (deg) | 1.378 | 1.472 |
| Ramachandran plot (%) | ||
| core | 90.4 | 91.1 |
| allowed | 9.6 | 8.9 |
| generously allowed | 0.0 | 0.0 |
| disallowed | 0.0 | 0.0 |
a
In parentheses are statistics for the outer resolution shell (1.92–1.85 and 1.24–1.20 Å).
b
Rsym = ∑i,h|I(i,h) – ⟨I(h)⟩|/∑i,h|I(i,h)|, where I(i,h) and ⟨I(h)⟩ are the ith and mean measurements of intensity of reflection h, respectively.
c
The Rfree value was calculated using 5% of randomly chosen reflections.