Table 1 X-Ray Data Collection and Refinement Statistics.

From: Dcsbis (PA2771) from Pseudomonas aeruginosa is a highly active diguanylate cyclase with unique activity regulation

 

SeMet-Dcsbis

Dcsbis

Dcsbis 173-341

Data collection

Space group

P21

P21

C2

 Cell dimensions

a, b, c (Å)

74.428, 109.062, 112.765

73.609, 109.083, 111.850

93.275, 42.707, 106.372

α, β, γ (°)

90.00 95.450 90.00

90.00 95.88 90.00

90.00 106.75 90.00

 Resolution (Å)

50.00–2.90

50.00–2.50

50.00–2.50

 Measured reflections

297464

216967

46858

 Unique reflections

40493

58687

13825

 Completeness (%)

99.9 (99.8)*

96.6 (77.8)

98.2 (99.4)

 Redundancy

7.3 (6.3)

3.7 (3.0)

3.4 (3.6)

 Rsym(%)†

8.7 (46.3)

6.9 (43.5)

4.7 (9.5)

 I/(I)

21.69 (3.58)

19.86 (1.81)

46.34 (25.68)

Refinement

Resolution (Å)

 

50.00–2.50

50.00–2.50

Rwork/Rfree (%)

 

19.74/25.46

20.14/24.77

 No. atoms

Protein

 

10633

2513

Water

 

137

69

Ligand

 

–

92

 B-factors

Protein

 

55.57

44.91

Water

 

45.35

42.66

Ligand

 

–

31.46

 RMSD

Bond lengths (Å)

 

0.009

0.008

Bond angles (°)

 

1.246

1.317

 Ramachandran plot (%)

Favored region

 

95.5

97.2

Allowed region

 

4.5

2.8

Outlier region

 

0.1

0

  1. *Values in parentheses are for reflections in the highest resolution shell.
  2. †Rsym = ΣhklΣi|I(hkl)i − <I(hkl)>|/ ΣhklΣi<I(hkl)i>, where <I(hkl)> is the mean intensity of multiply recorded reflections.
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