Table 1. X-ray Data Collection and Refinement Statistics.
| data set | hUSP11DU | rUSP11DU | ||
|---|---|---|---|---|
| space group | P21 | P22121 | ||
| a, b, c (Å) | 27.7, 132.0, 72.0 | 37.3, 80.2, 149.3 | ||
| α, β, γ (deg) | 90, 96.7, 90 | 90, 90, 90 | ||
| all | outer shell | all | outer shell | |
| resolution (Å) | 48.51–2.90 | 3.06–2.90 | 54.62–2.34 | 2.42–2.34 |
| Rmergea | 0.116 | 0.83 | 0.152 | 0.963 |
| Rpimb | 0.040 | 0.290 | 0.049 | 0.300 |
| CC1/2c | 0.998 | 0.881 | 0.998 | 0.62 |
| no. of total reflections | 104271 | 15039 | 225549 | 22220 |
| no. of unique reflections | 11440 | 1689 | 19 709 | 1860 |
| mean ((I)/sd(I)) | 13.9 | 3.3 | 13.1 | 2.9 |
| completeness (%) | 100 | 100 | 100 | 100 |
| multiplicity | 9.1 | 8.9 | 11.4 | 11.9 |
| Rwork/Rfreed | 0.231/0.297 | 0.221/0.264 | ||
| bonds (Å) | 0.003 | 0.004 | ||
| angles (deg) | 0.641 | 0.916 | ||
| Ramachandran outliers (%) | 0 | 0 | ||
| Ramachandran favored (%) | 95.5 | 97.7 | ||
| no. of residues | 426 | 428 | ||
| average B factor protein (Å2) | 71.6 | 57.6 | ||
| no. of waters | 4 | 53 | ||
| average B factor waters (Å2) | 56.8 | 56.9 | ||
| MolProbity score | 1.73 | 1.41 | ||
a
Rmerge = ∑h ∑i |Ii(h) – I̅(h)|/∑h ∑iIi(h).
b
Rpim = ∑h (1/N – 1)1/2 ∑i |Ii(h) – I̅(h)|/∑h ∑iIi(h),h is the given reflection, I̅(h) is the average intensity of each reflection and i is the ith measurement of reflection h.
c
CC1/2 is the Pearson correlation coefficient between random half-data sets.
d
Rwork = ∑h |Fobs(h) – Fcalc(h)|/∑hFobs(h); Rfree corresponds to the Rwork based on 5% of the data excluded from refinement.