Structure-Based Inhibitors Exhibit Differential Activities against Helicobacter pylori and Escherichia coli Undecaprenyl Pyrophosphate Synthases
Table 1
Data collection and refinement statistics for the
orthorhombic H. pylori UPPS crystals
of the apoenyzme and the complex with thiopyrophosphate.
C234A mutation was included to prevent intramolecular
disulfide bond formation.
H. pylori UPPS
H. pylori UPPS + PPi
Data collection
Space group
P212121
Resolution (Å)a
25 to 1.88 (1.95 to 1.88)
50 to 2.5 (2.59 to 2.5)
Unit cell dimensions
a, b, c (Å)
49.63, 58.91, 153.43
No. of reflections
Observed
201171
(18692)
137910
(12888)
Unique
35917
(3338)
15618
(1432)
Completeness
(%)
95.4
(90.3)
96.0
(91.2)
(%)
5.5
(43.3)
5.9
(15.9)
I/σ(I)
30.7
(4.1)
42.3
(5.2)
Refinement
No. of reflectionsb
34629
(3038)
15084
(1330)
(%)
19.34
(22.91)
21.44
(30.24)
(%)
24.00
(30.02)
29.33
(37.43)
Geometry
deviations
Bond lengths (Å)
0.0193
0.0061
Bond angles (°)
1.817
1.157
No. of
all non-H atoms
3463
3449
No. of
water molecules
581
134
Mean B-values (Å2)
39.54
49.49
Ramachandran plot (%)
Most
favored
92.1
92.3
Additionally allowed
7.9
7.7
Values in the parentheses are for the highest resolution shells.All positive reflections are used in the refinements.
