Table 2 Crystallographic statistics for Bc IspF

Space group

C 2

C 2

C 2

Unit cell dimensions

a, b, c (Å),

97.2, 88.6, 72.4,

97.9, 89.3, 73.0,

131.7, 52.5, 72.1,

β

103.9°

104.2°

94.6°

Resolution range (Å)

29.84-2.00 (2.10-2.00)

19.32-1.90 (2.00-1.90)

40.90-2.00 (2.10-2.00)

No. reflections

98451 (13335)

164120 (24760)

119715 (15957)

Unique reflections

38409 (5579)

47918 (6972)

33460 (4696)

Completeness (%)

96.0 (95.4)

99.9 (100.0)

99.4 (96.1)

R_merge (%)

11.0 (32.2)

13.8 (32.3)

3.2 (7.8)

Multiplicity

2.6 (2.4)

3.4 (3.6)

3.6 (3.4)

< I/σ(I)>

5.9 (2.7)

6.2 (3.1)

23.9 (12.8)

Wilson B (Ų)

16.5

16.3

18.7

R_work/R_free (%)

23.7, 28.0

20.4, 25.1

15.6, 19.8

Number of residues

458, 173 waters,

483, 420 waters,

460, 320 waters,

Waters/ligands

3 CMP, 3 Zn²⁺, 1 Mg²⁺, 1 PO₄^3-

6 CMP, 3 Zn²⁺, 1 SO₄^2-

3 citrates,3 Zn²⁺, 1 PO₄^3-

1di(hydroxyethyl)ether

RMSD bond lengths (Å)/

0.020

0.011

0.020

bond angles (º)

2.198

1.526

2.101

Mean B-factors (Ų)

Overall

14.5

17.2

18.9

Main chain, side chain

13.6, 15.3

18.7, 20.4

16.2, 20.1

Waters

16.5

29.9

26.7

Ligands

15.1 (CMP) 24.8 (Zn²⁺, Mg²⁺, PO₄^3-)

18.2 (CMP 1)

23.4, 36.8, 43.1 (citrates)

28.7 (CMP 2)

26.1 (Zn²⁺, PO₄^3-)

25.0 (other ligands)

Ramachandran plot

Favoured regions (%)

96.9

97.8

97.7

Allowed regions (%)

2.2

2.2

2.3

Outliers

4 outliers: Ser37A/C, Tyr29B, Gly17C