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Table 2 Crystallographic statistics

From: The structure of Mycobacteria 2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase, an essential enzyme, provides a platform for drug discovery

Structure

M. smegmatis IspF

Unit cell, a, b, c (Ã…)

159.1, 159.1, 54.2

Resolution range (Ã…)

51.3-2.2 Ã…

No. of observations

117,125

No. of unique reflections

33,193

Completeness (%)

95.4 (76.3)†

<I/σ(I)>

6.0(1.7)

Rsym (%)

8.1(34.6)

Multiplicity

3.5(2.1)

Wilson B (Å2)/DPI (Å)‡

28.1/0.16

Protein residues

461

Water molecules

272

CDP/Zn2+ molecules (occupancy)

3(1)/3(0.75/0.5/0.75)

IPP molecules (occupancy)

1(0.5)

PEG/Glycerol/Ethylene glycol/Acetate molecules

2/3/2/1

Rwork/Rfree (%)

16.3/20.6

Average B (Ã…2)

 

   Subunit A/B/C overall

30.7/19.7/31.8

   All main/side chain

25.9/29.3

   Waters

35.8

   CDP/Zn2+

25.0/36.0

   IPP

47.5

   PEG/Glycerol/Ethylene glycol/Acetate

45.3/58.4/28.5/38.9

RMS bond lengths (Ã…)

0.013

RMS bond angles (°)

1.570

PDB Code

2UZH

  1. † Values in parentheses pertain to the highest resolution shell (width = 0.11 Å). B is the isotropic thermal parameter.
  2. ‡ DPI = diffraction-component precision index [53].