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. 2023 Mar 30;79(Pt 4):87–94. doi: 10.1107/S2053230X23001735

Table 1. Data-collection and refinement statistics for SiaPG.

Values in parentheses are for the highest resolution shell.

Data collection
 Space group P3121
a, b, c (Å) 131.16, 131.16, 181.17
 α, β, γ (°) 90, 90, 120
 Resolution range (Å) 56.80–2.10 (2.14–2.10)
 No. of reflections 1550917 (57812)
 No. of unique reflections 101168 (5048)
 〈I/σ(I)〉 18.5 (2.4)
R r.i.m. 0.033 (0.338)
 Completeness (%) 96.0 (97.3)
 CC1/2 0.99 (0.68)
 Average multiplicity 15.3 (11.5)
 Wilson B factor (Å2) 29.8
Structure refinement
 Resolution range (Å) 56.80–2.10
R factor (%)/R free § (%) 17.3/21.6
 No. of protein atoms 11623
 No. of water atoms 852
 R.m.s.d.
  Bond lengths (Å) 0.007
  Bond angles (°) 1.403
 Average B factor (Å2) 34.5
 Ramachandran plot††
  Favored regions (%) 96.0
  Allowed regions (%) 4.0
  Outliers (%) 0
 PDB code 8gn6

Estimated R r.i.m. = R merge[N/(N−1)]1/2, where N is the data multiplicity.

R factor = Inline graphic Inline graphic , where F obs and F calc are the observed and calculated structure-factor amplitudes, respectively.

§

R free was calculated using 5% of the data that were excluded from refinement.

R.m.s.d. from ideal values.

††

Categories were defined by MolProbity.