Table 1 Summary of crystal data and structure refinement.

From: Crystal structure of the plasmid-encoded R67 dihydrofolate reductase complexed with Congo red an amyloid binding dye

Data statistics

 

Refinement statistics

 

Wavelength (Å)

0.9764

R/Rfreeb (%)

12.2/13.5

Space group

I4122

Protein atoms

462

Unit-cell dimensions (Å)

a = b = 67.30, c = 52.68

CGR atoms

17

Sodium ion

1

Resolution rangea (Å)

15.0 – 1.15 (1.18-1.15)

MPDc atoms

24

Water molecules

141

Average B (Å2)

 Unique reflections

21,571

Protein

10.3

 Redundancy

14.8

CGR

13.0

 Completeness (%)

99.3 (100)

Sodium ion

18.9

 Mean I/σ(I) 

59.9 (24.8)

MPD

13.5

 Rsymm (%)

4.3 (11.3)

Water molecules

32.1

  1. Number of atoms listed above refers to non-hydrogen atoms. However, the average B values include the hydrogen atoms.
  2. aValues for the highest resolution shell are given in parentheses.
  3. bRfree was calculated for 5% of reflections randomly excluded from the refinement.
  4. cMPD is the abbreviation for 2-Methyl-2,4-pentanediol. The quoted number includes both the “4R” and “4S” chiral forms.
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