Table 2 Structural refinement statistics of the CRBN TBD bound to thalidomides.

From: Structural basis of thalidomide enantiomer binding to cereblon

 

(S)-thalidomide

(R)-thalidomide

(RS)-thalidomide (racemic)

Rwork/Rfreea (%)

18.8/21.6

18.7/21.1

18.9/21.0

Number of atoms

13,621

13,077

13,548

  CRBN molecules

16

16

16

     residues

1,505

1,500

1,505

  Thalidomide

16

16

16

  Zinc ions

16

16

16

  Sulphate ions

30

30

30

  Water molecules

1,313

809

1,240

Averaged B-factors (Ã…2)

CRBN molecules

27.8

32.4

27.6

  Thalidomide

26.9

37.3

28.1

  Zinc ions

27.8

27.7

24.8

  Sulphate ions

43.9

46.6

42.8

  Water molecules

40.9

42.2

40.9 

R.m.s.d. from ideal values

    bonds (Å)

0.005

0.005

0.005

    angles (°)

1.011

1.029

1.066

Ramachandran plots (%)

    Favored

98.8

98.8

98.7

    Allowed

1.2

1.2

1.3

   Outliers

0

0

0

  1. aRfree was calculate on a random 5% reflections of the data.
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