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Table 1 Crystallographic statistics for Pf IspF

From: Crystal structures of IspF from Plasmodium falciparum and Burkholderia cenocepacia: comparisons inform antimicrobial drug target assessment

Structure/PDB Pf IspF:CDP/4C81 Unliganded Pf IspF/4C82
Space group H 3 H 3
Unit cell dimensions   
a, b, c (Å) 84.9, 84.9, 101.0 84.2, 84.2, 102.5
Resolution rangea (Å) 41.63-1.60 (1.69-1.60) 29.71-2.00 (2.11-2.00)
No. reflections 181781 (16968) 41802 (5780)
Unique reflections 35607 (5194) 18068 (2622)
Completeness (%) 99.4 (99.3) 98.6 (97.0)
Rmergeb (%) 9.3 (42.0) 9.4 (48.2)
Multiplicity 5.1 (3.3) 2.3 (2.2)
< I/σ(I)> 11.1 (2.6) 5.3 (2.0)
Wilson B2) 24.4 32.0
Rworkc/Rfreed (%) 14.4, 16.5 19.4, 22.6
Number of residues/waters/ligands 156, 85 waters, 1 CDP, 2 Zn2+, 3 Cl-, 1 SO42- 156, 94 waters, 2 Zn2+, 1 SO42-
RMSD bond lengths (Å)/ 0.005 0.019
Bond angles (º) 1.000 2.087
Mean B-factors (Å2)   
Overall 22.9 37.6
Main chain, side chain 25.1, 33.8 34.2, 39.5
Waters 35.2 47.8
Ligands 34.9, 28.3 (0.6, 0.4 CDP) 44.5 (Zn2+, SO42-)
35.8 (Zn2+, Cl-, SO42-)
Ramachandran plot   
Favoured regions (%) 98.6 95.3
Allowed regions (%) 0.7 4.0
Outliers 1 outlier: Asp79 1 outlier: Asp79
  1. aValues in parentheses refer to the highest resolution shell. bR merge  = ∑  hkl  ∑  i |I i (hkl) − < I(hkl) > |/∑ hkl  ∑  i I i (hkl); where I i (hkl) is the intensity of the i th measurement of reflection hkl and < I(hkl) > is the mean value of I i (hkl) for all i measurements. cR work  = ∑  hkl F o | ‒ |F c /∑|F o |, where F o is the observed structure factor and F c is the calculated structure factor. dR free is the same as R work except calculated with a subset, 5%, of data that are excluded from the refinement calculations.