Table 2 Data collection and refinement statisticsa.

From: Structures of lipoprotein signal peptidase II from Staphylococcus aureus complexed with antibiotics globomycin and myxovirescin

 

LspMrs-globomycin (6RYO)

LspMrs-myxovirescin (6RYP)

Data collection

  Space group

P3221

P6122

 Cell dimensions

    a, b, c (Å)

52.3, 52.3, 135.9

54.2, 54.2, 317.5

    α, β, γ (°)

90, 90, 120

90, 90, 120

 Beamline

SLS-X06SA

SLS-X06SA

 Wavelength (Å)

0.92003

1.0

 Resolution (Å)

45.26–1.92 (2.23–1.92)b

46.40–2.30 (2.36–2.30)

 No. of reflections (total/unique)

33,655/7,051

199,005/23,038

\(R_{\rm{meas}}\)

0.17 (1.38)

0.14 (2.79)

 II

7.00 (1.80)

7.69 (0.90)

 Completeness (%)

86.20 (62.50)c

99.9 (100)

 Multiplicity

4.80 (3.70)

8.63 (8.90)

 CC1/2

0.99 (0.47)

0.99 (0.22)

Refinement

  Resolution (Å)

45.26–1.92

46.40–2.30

  Reflections

7046

23,038

 \(R_{\rm{work}}/R_{\rm{free}}\)

0.25/0.28

0.25/0.28

 R.m.s. deviations

   Bond lengths (Å)

0.002

0.001

   Bond angles (°)

0.498

0.372

 No. of atoms

   Protein

1232

1287

   Globomycin or Myxovirescin

46

44

   Other ligandsd

242

176

   Water

28

12

 B-factor

   Protein

36.78

68.15

   Globomycin or Myxovirescin

20.87

75.61

   Other ligandsd

58.91

100.05

   Water

29.36

75.49

 Ramachandran Plot

   Favored (%)

97.39

98.15

   Allowed (%)

2.61

1.85

   Outliers (%)

0

0

  MolProbity Clashscore

7.87

1.32

  1. aData processing statistics are reported with Friedel pairs merged for 6RYO and Friedel pairs separated for 6RYP
  2. bValues in parentheses are for the highest resolution shell
  3. cEllipsoidal completeness, as defined by autoPROC/STARANISO, is referred to here
  4. dOther ‘ligands’ include monoolein, glycerol, PEG, SO42− and Zn2+