Table 1.
Data Collection and Refinement Statisticsa
| SpUP/R1P/Ura Complex | |
|---|---|
| beamline | 24-ID-C, NE-CAT, APS |
| wavelength (Å) | 0.97849 |
| space group | P1 |
| unit cell dimensions | a = 90.0 Å, b = 91.7 Å, c = 169.3 Å, α = 78.5°, β = 82.3°, γ = 60.1° |
| chains per asymmetric unit | 18 |
| resolution (Å) | 50 - 1.82 (1.85 - 1.82) |
| total no. of reflections | 793731 (30451) |
| number of unique reflections | 404352 (16027) |
| redundancya | 2.0 (1.9) |
| Rmerge (%)b | 4.9 (20.5) |
| I/σ(I) | 19.3 (4.1) |
| no. of reflections in working set | 383726 |
| completeness (%) | 94.6 (74.7) |
| Rwork/ Rfreeb (%) | 17.7/ 20.3 |
| no. of protein atoms | 33711 |
| no. of ligand atoms | 396 |
| no. of water atoms | 2979 |
| average B-factor protein (Å2) | 13.3 |
| average B-factor water (Å2) | 23.6 |
| average B-factor ligand (Å2) | 17.1 |
| rmsd for bonds (Å) | 0.005 |
| rmsd for angles (°) | 1.283 |
a
Values in parentheses are for the highest-resolution shell.
b
Rmerge = ΣΣi | Ii – <I> | / Σ <I>, where <I> is the mean intensity of the N reflections with intensities Ii and common indices h,k,l.
c
Rwork = Σhkl| |Fobs| – k |Fcal| | / Σhkl |Fobs| where Fobs and Fcal are observed and calculated structure factors, respectively, calculated over all reflections used in the refinement. Rfree, is similar to Rwork but calculated over a subset of reflections (5%) excluded from all stages of refinement.