Table 1 Data processing and refinement statistics for 6XG5 and 6XG4.

From: A trimethoprim derivative impedes antibiotic resistance evolution

 

Wild-type (6XG5)

L28R (6XG4)

Data collectiona

 Space group

P3221

P3221

Cell dimensions

 a, b, c (Å)

a = b = 61.81, c = 104.63

a = b = 61.55, c = 104.66

 α, β, γ(°)

α = β = 90, γ = 120

α = β = 90, γ = 120

 Resolution (Å)b

50.00–1.90 (1.93–1.90)

50.00–2.10 (2.12–2.10)

 ║ a, b

2.25

2.65

 ║ c

1.90

2.10

 Rpimc

0.026 (NA)

0.025 (NA)

 Rmeas

0.058 (NA)

0.076 (NA)

 CC1/2

0.982 (0.552)

1.000 (0.672)

 <I>/<σI>

33.4 (0.9)

37.5 (0.7)

 Completeness (%)

99.2 (87.3)

99.9 (100.0)

 Multiplicity of observations

6.1 (4.3)

9.3 (8.8)

 Number of reflections

18,711 (790)

13,880 (334)

Refinementa

 Resolution (Å)

47.70–1.90 (1.95–1.90)

37.37–2.10 (2.16–2.10)

 No. reflections

14,620 (339)

9837 (212)

 Rwork/Rcompleted

23.62/26.24

24.9/27.8

No. atoms

 Protein

1333

1297

 Water molecules

135

131

 Others

76

75

Average B-factors (Å2)

 Protein

31.2

38.4

 Ligands

21.4

27.1

 Ions

48.5

59.6

 Water molecules

29.3

31.7

R.m.s deviations

 Bond lengths (Å)

0.006

0.006

 Bond angles (°)

1.385

1.417

 Completeness (%)e

77.7 (25.0)

71.0 (21.7)

 Molprobity score

1.83 (80th percentile)

2.45 (45th percentile)

 Clashscore RCSB code

7.65 (89th percentile)

8.95 (90th percentile)

  1. aValues in the parentheses represent the last resolution shell. Please note that data sets were processed and refined with different shell divisions due to automatic procedures splitting data sets so that about equal numbers of reflections are present in each shell.
  2. bThe resolution is reported in two different directions because of the strong anisotropy.
  3. cThe high crystallographic symmetry and high redundancy result in the values of Rpim and Rmerge exceeding 1.000. Such values do not have statistical meaning; therefore, we report them as NA.
  4. dPlease note that we used complete cross validation as described in the text.
  5. ePlease note that the nominal data completeness is very high i.e., we collected and processed complete data sets. However, we used elliptical truncation before refinement and that kept only ~25% of reflections at high resolution.
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