Table 1 X-ray crystallography for data collection and refinement statistics of new PLTs

From: Discovery of mono-ADP ribosylating toxins with high structural homology to Pseudomonas exotoxin A

 

Cfx

Hmx

Jlx

Spx

Data collection

Beamline

DLS-I03

DLS-I04

DLS-I04

DLS-I04

Wavelength (Å)

0.9763

0.9795

0.9793

0.9795

Space group

P6222

P 212121

C 121

P 31

Cell dimensions:

a, b, c (Å)

141.8, 141.8, 202.7

66.3, 76.0, 130.5

224.6, 143.2, 110.7

121.0, 121.0, 125.3

α, β, γ (°)

90.0, 90.0, 120.0

90.0, 90.0, 90.0

90.0, 119.4, 90.0

90.0, 90.0, 120.0

Resolution (Å)

70.9–2.80 (2.95–2.80)a

65.7–1.35 (1.37–1.35)a

115.6–1.75 (1.95–1.75)a

104.8–1.79 (1.82–1.79)a

No. total/unique reflections

1,201,539/30,359

1,698,060/143,804

2,627,243/186,952

4,151,385/193,517

Rmeas

0.505 (5.88)a

0.067 (1.86)a

0.103 (2.15)a

0.287 (3.78)a

Rpim

0.109 (1.26)a

0.026 (1.01)a

0.028 (0.558)a

0.062 (0.811)a

CC1/2

0.998 (0.439)a

1.00 (0.437)a

1.00 (0.722)a

0.997 (0.339)a

<I/σ(I)>

7.6 (0.9)a

16.3 (0.7)a

12.5 (1.2)a

7.5 (0.4)a

Completeness (%)

100 (100)a

99.1 (90.8)a

94.6 (71.3)a

100 (99.7)a

Redundancy

39.6 (41.2)a

11.8 (5.7)a

14.1 (14.7)a

21.5 (21.2)a

Refinement

Rwork/Rfree

0.237/0.259

0.139/0.173

0.213/0.247

0.185/0.220

B-factors (Ab)

Protein (all atoms)b

86.6

23.7

31.7/33.4/33.7/32.9

36.0/37.5/35.2

Solvent

54.8

37.2

32.7

39.6

R.m.s.d. Bond lengths (Å)

0.005

0.008

0.006

0.005

R.m.s.d. Bond angles (°)

1.40

1.45

1.35

1.28

Ramachandran statistics

Favoured (%)

92.2

99.0

97.2

97.2

Outliers (%)

1.8

0.00

0.20

0.11

Clashscorec

4.29

4.31

3.72

2.35

PDB ID

9G7M

9G7N

9G7O

9G7P

  1. aValues in parentheses are for the highest-resolution shell.
  2. bValues for each molecule of the asymmetric unit.
  3. cValue for all atoms, calculated with MolProbity.