Table 1 Refined critical distances of the best fit at different pH

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

Atom pairs

Model structure(Å)

pH3.0 distance(Å)

pH6.0 distance(Å)

pH7.0 distance(Å)

pH8.0 distance(Å)

pH8.5 distance(Å)

pH9.0 distance(Å)

pH10.0 distance(Å)

pH11.0 distance(Å)

Rsq (square residue)

-

0.453

0.245

0.599

0.466

0.362

0.450

0.377

0.507

Zinc His147

2.15

2.06 ± 0.02

2.01 ± 0.02

2.02 ± 0.02

2.02 ± 002

2.02 ± 0.02

2.03 ± 0.02

2.03 ± 0.03

1.99 ± 0.02

Zinc His143

2.07

2.06 ± 0.02

2.10 ± 0.02

2.04 ± 0.02

2.05 ± 0.02

2.05 ± 0.02

2.04 ± 0.02

2.04 ± 0.02

2.07 ± 0.02

Zinc Cys101

2.40

2.25 ± 0.03

2.25 ± 0.03

2.25 ± 0.03

2.23 ± 0.03

2.24 ± 0.03

2.23 ± 0.03

2.23 ± 0.03

2.26 ± 0.04

Zinc Wat1

2.31

2.58 ± 0.02

2.57 ± 0.02

2.52 ± 0.02

2.50 ± 0.02

2.50 ± 0.02

2.50 ± 0.02

2.52 ± 0.02

2.53 ± 0.02

Zinc Wat2

3.90

4.05 ± 0.05

3.91 ± 0.04

3.97 ± 0.04

4.00 ± 0.04

4.00 ± 0.04

4.00 ± 0.04

4.05 ± 0.04

3.92 ± 0.04

Wat1 Wat2

3.20

2.59 ± 0.06

3.00 ± 0.05

2.99 ± 0.05

3.05 ± 0.05

2.97 ± 0.05

2.95 ± 0.05

2.99 ± 0.06

2.87 ± 0.05

Wat1 Glu144

2.67

2.57 ± 0.07

2.51 ± 0.06

2.54 ± 0.07

2.52 ± 0.06

2.50 ± 0.06

2.48 ± 0.06

2.52 ± 0.06

2.56 ± 0.07

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