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Table 2 Crystallographic statistics for Bc IspF

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

Structure/PDB Bc IspF:CMP/4C8G Bc IspF:2CMP/4C8E Bc IspF:citrate/4C8I
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)
Rmerge (%) 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 B2) 16.5 16.3 18.7
Rwork/Rfree (%) 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 PO43- 6 CMP, 3 Zn2+, 1 SO42- 3 citrates,3 Zn2+, 1 PO43-
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 (Å2)    
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+, PO43-) 18.2 (CMP 1) 23.4, 36.8, 43.1 (citrates)
28.7 (CMP 2) 26.1 (Zn2+, PO43-)
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