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. 2015 Jul 9;112(30):9436–9441. doi: 10.1073/pnas.1508686112

Table S1.

Data collection and refinement statistics

Datasets nsp14–nsp10 nsp14–nsp10–SAM nsp14–nsp10–SAH–GpppA
Data collection statistics
 Cell parameters
  a, b, c, Å 189.9, 195.0, 179.8 189.0, 196.9, 180.1 187.0, 195.9, 181.0
  α, β, γ, ° 90, 90, 90 90, 90, 90 90, 90, 90
 Space group C2 2 21 C2 2 21 C2 2 21
 Wavelength, Å 0.984 0.979 0.979
 Resolution, Å* 50.0 (3.46) −3.4 50.0 (3.31) −3.2 50.0 (3.36) −3.30
 No. of all reflections 346,535 747,221 339,184
 No. of unique reflections 46,052 56,140 50,763
 Completeness (%) 100.0 (100.0) 100.0 (100.0) 100.0 (100.0)
 Average I/σ (I) 26.8 (2.3) 24.0 (2.44) 16.5 (1.4)
 Rmerge (%) 8.6 (91.7) 9.9 (93.0) 7.6 (87.7)
Refinement statistics
 No. of reflections used [σ(F) > 0] 45,999 55,716 48,424
  Rwork, % 21.8 24.3 21.7
  Rfree, % 26.6 26.5 26.0
 rmsd bond distance, Å 0.024 0.027 0.025
 rmsd bond angle, ° 1.343 1.179 1.445
 Average B-value, Å 151.6 107.7 125.0
 No. of protein atoms 10,172 10,172 10,172
 No. of ligand atoms 0 52 152
 No. of solvent atoms 0 0 0
Ramachandran plot
 Residues in favored regions, % 96.02 97.35 95.63
 Residues in allowed regions, % 3.67 2.50 4.21
 Residues in disallowed regions, % 0.31 0.15 0.16
*

Numbers in parentheses are corresponding values for the highest-resolution shell.

Rmerge = ΣhΣl | Iih-<Ih> |/ΣhΣI <Ih>, where <Ih> is the mean of the observations Iih of reflection h.

Rwork = Σ(||Fp(obs)|-|Fp(calc)||)/Σ|Fp(obs)|; Rfree is an R factor for a selected subset (5%) of the reflections that was not included in prior refinement calculations.