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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