Table 1 Data collection and refinement statistics.

From: Molecular insights into the catalytic mechanism of plasticizer degradation by a monoalkyl phthalate hydrolase

 

MehpH

(PDB Code: 8HGV)

MehpH-ligand

(PDB Code: 8HGW)

Data collection

  

Space group

P 21 21 21

I1 2 1

Cell dimensions

  

   a, b, c (Å)

77.69, 128.12, 54.46

77.0, 49.0, 306.3

   α, β, γ (°)

90.00, 90.00, 90.00

90.00, 93.73, 90.00

Resolution (Ã…)

22.13–2.30 (2.39–2.30)a

46.38–2.80 (2.97–2.80)

Rmerge

0.041 (0.235)

0.365 (0.995)

I/σ(I)

7.0 (1.5)

8.2 (3.8)

CC1/2

0.995 (0.752)

0.950 (0.826)

Completeness (%)

99.9 (100.0)

99.9 (100.0)

Redundancy

1.9 (2.0)

6.4 (6.6)

Refinement

  

Resolution (Ã…)

20.74–2.30

44.1–2.80

No. reflections

24809

28611

Rwork / Rfree

0.196/0.237

0.228/0.260

No. atoms

  

    Protein

4268

8621

    Ligand

0

53

    Water

73

0

B factors

  

    Protein

60.2

53.5

    Ligand

-

45.4

    Water

55.0

-

R.m.s.deviations

  

    Bond lengths (Å)

0.003

0.005

    Bond angles (°)

0.71

1.00

  1. aValues in parentheses are for highest-resolution shell.
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