Table 2 Refined critical distances and error bars of the best fits of Zn-LiPDF, Co-LiPDF, Zn-EcPDF and Co-EcPDF

From: How water molecules affect the catalytic activity of hydrolases - A XANES study of the local structures of peptide deformylase

Atom pairs

1Y6H(B) Model structure (Å)

Zn-LiPDF pH8.0 distance (Å)

Co-LiPDF pH8.0 distance (Å)

1XEO Model structure (Å)

Zn-EcPDF pH8.0 distance (Å)

1XEM Model structure (Å)

Co-EcPDF pH8.0 distance (Å)

Rsq (square residue)

-

0.466

0.453

-

0.812

-

1.362

Metal His147 (His 136)

2.15

2.02 ± 002

1.95 ± 0.02

1.99

2.02 ± 0.02

2.00

1.90 ± 0.02

Metal His143 (His 132)

2.07

2.05 ± 0.02

1.81 ± 0.02

2.08

2.04 ± 0.02

2.00

2.04 ± 0.02

Metal Cys101 (Cys 90)

2.40

2.23 ± 0.03

2.31 ± 0.03

2.25

2.25 ± 0.03

2.31

2.29 ± 0.03

Metal Wat1

2.31

2.50 ± 0.02

1.91 ± 0.02

2.09

2.05 ± 0.02

2.32

2.15 ± 0.02

Metal Wat2

3.90

4.00 ± 0.04

3.47 ± 0.05

3.88

3.97 ± 0.04

3.80

3.90 ± 0.04

Wat1 Wat2

3.20

3.05 ± 0.05

3.57 ± 0.06

3.06

2.99 ± 0.05

3.16

3.65 ± 0.05

Wat1 Glu144 (Glu 133)

2.67

2.52 ± 0.06

3.25 ± 0.07

2.69

3.05 ± 0.07

2.85

2.76 ± 0.06

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