Table 2 Data collection, processing and refinement statistics of EcAhpC1-186-YFSKHN.

From: Transition steps in peroxide reduction and a molecular switch for peroxide robustness of prokaryotic peroxiredoxins

 

Ox. EcAhpC1-186-YFSKHN

Red. EcAhpC1-186-YFSKHN

Wavelength (Å)

1.000

1.000

Crystal-to-detector distance (mm)

360

420

Rotation range per image (°)

1

1

Total rotation range (°)

140

140

Exposure time per image (s)

5

5

Space group

P21

P21

Unit cell parameters (Å,°)

 a=

99.47

100.49

 b=

134.73

135.65

 c=

107.53

106.49

 α=

90

90

 β=

111.06

111.22

 γ=

90

90

 Molecules in asymmetric unit

10

10

 Solvent content (%)

60.72

60.96

 Resolution limits (Å)

50.0–2.70 (2.85–2.70)a

50.0–3.10 (3.21–3.10)

 No. of reflections

202994

138462

 Unique reflections

69616

44808

 Multiplicity

2.9 (2.9)

3.1 (2.9)

 Completeness (%)

96.1 (91.3)

92.9 (92.0)

 Rmergeb(%)

12.8 (58.4)

11.7 (58.6)

 <I//σ(I)>

7.2 (1.8)

8.9 (1.5)

 CC1/2

98.4 (66.7)

91.5 (66.3)

Refinement statistics

 R-factorc (%)

24.63

25.03

 R-freed (%)

28.92

28.36

 Number of waters

320

19

 Number of sulphates

23

14

 Number of glycerol

22

−

MolProbity statistics

 Ramachandran favoured (%)

97.3

98.2

 Ramachandran outliers (%)

0

0

 Clashscore

0.61

0.39

R.M.S. deviations

 Bond lengths (Å)

0.006

0.007

 Bond angles (˚)

0.994

0.946

Overall B values

 From Wilson plot (Å2)

48.20

89.60

 Mean B value (Å2)

30.31

81.83

  1. aValues in parentheses refer to the corresponding values of the highest resolution shell.
  2. bRmerge = ΣΣi|Ih − Ihi|/ΣΣi Ih, where Ih is the mean intensity for reflection h.
  3. cR-factor = Σ||FO| − |FC||/Σ|FO|, where FO and FC are measured and calculated structure factors, respectively.
  4. dR-free = Σ||FO| − |FC|/Σ|FO|, calculated from 5% of the reflections selected randomly and omitted during refinement.
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