Table 1 Crystallographic statistics for Pf IspF

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 range^a (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)

R_merge^b (%)

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 B (Ų)

24.4

32.0

R_work^c/R_free^d (%)

14.4, 16.5

19.4, 22.6

Number of residues/waters/ligands

156, 85 waters, 1 CDP, 2 Zn²⁺, 3 Cl^-, 1 SO₄^2-

156, 94 waters, 2 Zn²⁺, 1 SO₄^2-

RMSD bond lengths (Å)/

0.005

0.019

Bond angles (º)

1.000

2.087

Mean B-factors (Ų)

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⁺, SO₄^2-)

35.8 (Zn²⁺, Cl^-, SO₄^2-)

Ramachandran plot

Favoured regions (%)

98.6

95.3

Allowed regions (%)

0.7

4.0

Outliers

1 outlier: Asp79

1 outlier: Asp79