Table 1 Data collection and refinement statistics for PfTET3Gd, PfTET3Zn, PfTET3Co, PfTET340eV.

From: Tuned by metals: the TET peptidase activity is controlled by 3 metal binding sites

Structure

PfTET3Gd Gd peak

PfTET3Co Co peak

PfTET3Zn Zn peak

PfTET340eV low Co remote peak

Beam line

ID29 (ESRF)

Proxima II (SOLEIL)

Proxima II (SOLEIL)

Proxima II (SOLEIL)

Space Group

Tetragonal I4122

Tetragonal I4122

Tetragonal I4122

Tetragonal I4122

Unit Cell Constants (Ã…)

a = 203.91 b = 203.91 c = 112.44

a = 201.7 b = 201.7 c = 113.2

a = 201.7 b = 201.7 c = 113.4

a = 202.6 b = 202.6 c = 113.6

Resolution (Ã…)

48.06 − 2.50 (2.60 − 2.50)

49.37 − 3.35 (3.62 − 3.35)

49.42 − 3.25 (3.56 − 3.25)

49.53 − 3.30 (4.37 − 3.30)

Wavelength (Ã…)

1.71081

1.604970

1.282290

1.614380

R merge a (%)

19.2 (124.8)

7.2 (77.8)

5.7 (72.5)

8.7 (122.9)

Rpimb (%)

4 (42.2)

2.4 (25.5)

2.3 (24.8)

2.9 (40.3)

CC½ c

99.8 (48.1)

99.9 (87.7)

99.9 (88.4)

99.9 (69.4)

I/σ(I)

14.6 (1.9)

21.1 (3.2)

23.8 (3.3)

18.5 (2.1)

Completeness (%)

96.0 (77.4)

99.7 (99.1)

99.8 (99.7)

99.8 (99.4)

Anomalous multiplicity

11.5 (4.6)

5.3 (5.2)

5.3 (5.3)

5.3 (5.2)

Unique Reflections

39432 (3500)

17047 (3429)

18701 (4389)

18113 (3664)

FOM

0.73

   

Refinement

    

R work d (%)

17.8

   

R-free d (%)

21.8

   

Number of atoms:

8118

   

Protein

8098

   

Water

226

   

Heteroatoms

20

   

Ramachandran plot:

    

Most favoured region

962 (96.2%)

   

Allowed region

34 (3.4%)

   

Outliers

4 (0.4%)

   
  1. Values in parenthesis are for the highest resolution shell.
  2. aR merge = View full size image where Ihkl, j is the jth intensity measurement of reflection hkl and < I > is the average intensity from multiple observations.
  3. bRpim = / where n represents the multiplicity of the measurements.
  4. cCC½ = Correlation coefficient between random half datasets52,61.
  5. dR work = Σhkl||Fo|-|Fc||/Σhkl|Fo| for all data except 5% which were used for Rfree calculation.
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