Table 1 Data collection and refinement statistics

From: Structural basis of lipid-droplet localization of 17-beta-hydroxysteroid dehydrogenase 13

Crystala

Apo, Dog WT

Compound 1-Dog WT

Compound 1-Dog mutant

Compound 2-Human mutant

Data collection

Space group

P21212

P21212

P21212

P21

Cells

 a, b, c (Å)

76.38 187.21 65.37

77.03 186.46 65.47

76.73 186.32 65.32

96.15 161.56 100.77

 α, β, γ (°)

90, 90, 90

90, 90, 90

90, 90, 90

90 95.048 90

 Resolution (Å)b

93.60–2.47 (2.64–2.47)

71.19–2.23 (2.47–2.23)

93.16–1.93 (2.21–1.926)

100.38–2.65 (2.90–2.65)

 Uni. reflections

29,109 (1456)

32,599

36,866 (1835)

67,940 (3398)

 Rpimc

0.077 (0.579)

0.039 (0.57)

0.065 (0.404)

0.083 (0.589)

 I / σI

8.3 (1.4)

14.2(1.4)

8.8 (1.8)

7.9 (1.5)

 Completeness (%)

93.7 (50.6)

92.9(58.7)

93.6 (66.7)

93.4 (56.3)

 Redundancy

6.6 (6.8)

6.6 (6.6)

6.2 (3.8)

3.4 (3.4)

Refinement

Resolution (Ã…)

30.86–2.47

23.16–2.22

21.1–1.91

37.9–2.65

No. reflections

29,084 (1449)

32,551 (1607)

36,628 (1441)

67,909 (3399)

 Rworkd

0.200 (0.265)

0.210 (0.286)

0.200 (0.223)

0.212 (0.291)

 Rfreee

0.227 (0.37)

0.228 (0.251)

0.224 (0.242)

0.244 (0.338)

No. atoms

    

 Protein

4678

4553

4142

17,331

 Heterogen

88

116

144

777

 Water

136

81

73

23

B–factors (Å2)

 Protein

57.9

67.0

43.3

63.2

 Heterogen

43.5

72.8

35.2

62.5

 Water

48.4

46.6

24.3

35.6

R.m.s. deviations

 Bond lengths (Å)

0.01

0.01

0.01

0.008

 Bond angles (°)

1.1

1.1

1.1

0.98

 Ramachandran Favored, outlier (%)f

97.8, 0.0

96.5, 0.3

96.9, 0.0

96.3, 0.5

  1. aData sets were collected on one crystal for each complex. Values in parentheses are for the highest-resolution shell.
  2. bStatistics in the highest-resolution bins are shown in parenthesis. Based on anisotropic scaling and merge.
  3. cRpim = ∑hkl\(\root {2} \of {{1/(n-1)}}\)∑i|Ii(hkl)-<I(hkl)>|/∑hkl∑iIi(hkl), where Ii (hkl) is the ith intensity measurement of reflection (hkl), <I(hkl)> is the mean intensity from multiple observations of that reflection, and n is the number of observations of that reflection.
  4. dRwork = ∑hkl│|Fobs|−|Fcalc|│/∑hkl∑│Fobs│, where Fobs and Fcalc are observed and calculated structure-factor amplitudes, respectively.
  5. eRfree is calculated using 5% of reflections randomly excluded from refinement. For all crystals used in this study, the same set of reflections were chosen for exclusion.
  6. fPercentages of residues in the most favorable and disallowed regions of the Ramachandran plot.
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