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Table 1 Data collection and refinement statistics

From: Crystal structure and DNA binding activity of a PadR family transcription regulator from hypervirulent Clostridium difficile R20291

Data collection statistics (SSRL BL14-1)

 Wavelength (Å)

1.2

 Space group

P 41 21 2

 Unit cell dimensions

 

   a, b, c (Å)

92.4, 92.4, 40.4

  α, β, γ (°)

90

 Resolution (Å)

34.4 – 1.9 (2.0 – 1.9)a

  R merge b

0.019 (0.38)

  I/σ[I]

20.3 (2.2)

 Completeness (%)

99 (95)

 Redundancy

2.0 (2.0)

 Wilson B (Å)

33.1

Refinement statistics

 Resolution range (Å)

34.4 – 1.9 (2.0 – 1.9)

 No. of reflections

 

  Total

28484 (2641)

  Unique

14302 (1332)

  R work c (%)

0.21 (0.29)

  R free d (%)

0.23 (0.34)

 No. of atoms

  Total (non-H)

842

  Water molecules

34

 Mean overall B factors

  Protein

49.3

  Solvent

43.3

 RMSDs

  Bond length (Å)

0.008

  Bond angles (°)

1.03

 Ramachandran plot

  % most favored residues

96

  % outliers

0

PDB code

5DYM

  1. aStatistics for data in the highest resolution shell are given in parentheses
  2. b R merge  = (ΣI obs - I avg)/ΣI avg
  3. c R work  = (ΣF obs - F calc)/ΣF obs
  4. d R free was calculated using the test set obtained by randomly selecting 10 % of the data