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Table 2 Data collection and refinement statistics

From: Structural characterization of the carbohydrate-binding module of NanA sialidase, a pneumococcal virulence factor

Crystal Apo 3’SL complex 6’SL complex
Data collectiona
Space group and cell dimensions (Å,°) P21 P21 P21
a = 39.2, b = 67.0, c = 66.8, β = 92.3 a = 42.6, b = 44.5, c = 43.0, β = 97.0 a = 42.5, b = 44.6, c = 43.0, β = 97.0
Resolution (Å) 67.0-1.8 44.5-1.8 44.6-1.8
Unique reflections 29,236 12,926 13,634
Completeness (%) 97 (74) 92 (76) 97 (83)
Redundancy 2.5 (2.0) 2.4 (1.7) 3.0 (2.2)
R-mergeb 0.031 (0.069) 0.069 (0.108) 0.049 (0.093)
I/σI 43.9 (22.7) 38.7 (16.8) 44.1 (16.8)
Refinement
Reflections used 27,743 12,277 12,950
Number of protein atoms 2,986 1,532 1,528
Number of ligand atoms - 43 43
Number of waters 403 166 148
R-factorc 0.163 0.143 0.150
R-freed 0.218 0.198 0.195
rmsd bond lengths (Å) 0.02 0.02 0.02
rmsd bond angles (°) 2.10 2.04 2.08
Average B-factors (Å2)
all atoms 16.3 15.2 15.9
ligand atoms - 27.8 32.4
waters 28.5 27.8 26.4
Molprobity score 1.80 1.20 1.40
Ramachandran favoured/outliers (%) 97/0 98/0 97/0
  1. aNumbers in parentheses refer to the highest resolution shell
  2. bR-merge = Σhkl Σi | Ihkl, i - < Ihkl > | / Σhkl < Ihkl>
  3. cR-factor = (Σ | |Fo| - |Fc| |) / (Σ |Fo|)
  4. dTest set comprised 5 % of reflections