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Table 2 Data collection and refinement statistics

From: Determination of the native features of the exoglucanase Cel48S from Clostridium thermocellum

Parameter

 

Data collection

 Space group

P 21 21 2

 a,b,c (Å)

 α,β,γ

96.00, 101.07, 58.98

90.00, 90.00, 90.00

 Wavelength

0.979

 Resolution (Å)

101.07–1.43 (1.47–1.43)a

 Unique reflections

100,821 (5353)

 Completeness (%)

94.9 (69.2)

 Redundancy

7.3 (6.8)

 Mean I/sigma (I)

16.0 (2.3)

 R bmerge

0.069 (0.786)

Refinement

 R work /R free (%)

16.01/19.30

No. atoms

 Proteins

5182

 Ligands

40

 waters

834

B-factors

 Average B-factor

21.00

 Proteins

19.00

 Ligands

49.50

 Solvent

32.30

r.m.s.d.

 Bond length (Å)

0.017

 Bond angles

1.601

Ramachandran statistics

 Favored (%)

98

 Outliers (%)

0

  1. aNumbers in parentheses refer to data in the highest resolution shell
  2. bRmerge = Σ hkl Σ i |I(hkl) i - < I(hkl) > |/ΣhklΣi < I(hkl) i >