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Table 1 Crystallographic statistics

From: Structure, substrate recognition and reactivity of Leishmania major mevalonate kinase

 

SeMet Lm MK

Lm MK:R-MVA complex

Unit-cell parameters

  

a, b, c (Ã…),

41.3, 88.5, 88.2

41.2, 88.4, 87.7

β (°)

103.6

103.5

Space group

P 21

P 21

Resolution range (Ã…)

40.0-1.75

40.0-1.9

Observations/redundancy

120,161/3.4 (3.2)a

43,849/4.0 (3.2)

Completeness (%)

97.2 (92.6)

91.2 (65.4)

Mosaicity (°)

0.5

1.0

<I/σ(I)>

20.1 (2.9)

15.3 (2.8)

R- merge (%)b

5.6 (41.1)

7.3 (44.4)

R-work/R-free(%)c

21.7/27.7

17.6/23.0

r.m.s.d. bond lengths (Ã…)

0.011

0.006

r.m.s.d. bond angles (°)

1.227

0.952

Wilson B value (Ã…2)

16.3

22.1

Number of atoms

  

Protein

5026

5157

R-MVA

 

10

Solvent

590

695

Average B values (Ã…2)

  

Protein

16.5

21.1

R-MVA

 

26.0

Solvent

24

31.9

Ramachandran plot

  

Most favored (%)

94.6

94.6

Additional allowed (%)

5.0

5.0

Disallowed region (%)d

0.4

0.4

  1. a Numbers in parenthesis refer to an outer resolution bin of width approximately 0.1 Ã….
  2. b R-merge = Σ h Σ i |I(h,i) -<I(h)>|/Σ h Σ i I(h,i), where I(h,i) is the intensity of the i th measurement of reflection h and <I(h)> is the mean value of I(h,i) for all i measurements.
  3. c R-work = Σ hkl ||Fo|-|Fc||Σ|Fo|, where Fo is the observed structure-factor amplitude and Fc the structure-factor amplitude calculated from the model. Rfree is the same as Rwork except only calculated using a subset, 5%, of the data that are not included in any refinement calculations.
  4. d His25 in all molecules.
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BMC Structural Biology

ISSN: 1472-6807

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