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Table 1 Crystallographic statistics

From: Crystal structures of Burkholderia cenocepacia dihydropteroate synthase in the apo-form and complexed with the product 7,8-dihydropteroate

Ā 

Apo-Bc DHPS

Bc DHPS complex

Data Collection

C 222 1

P 212121

Unit Cell (ƅ)

73.9 89.43 87.60

73.66 86.92 88.79

Resolution Range (ƅ)

57.25-2.35 (2.48-2.35)

29.60-1.95 (2.001-1.95)

Number of Reflections

84141

183983

Number of Unique Reflections

12564

41750

Completeness (%)

99.5 (97.1)

98.9 (93.6)

Multiplicity

6.7 (4.2)

4.4 (3.7)

R merge (%)ā€ 

11.7 (36.4)

5.4 (36.9)

<I/s(I)>

10.0 (2.4)

14.4 (3.1)

Refinement

Ā Ā 

R work ā€”

0.208

0.176

R free Ā§

0.274

0.211

r.m.s.d. from ideal values, bond lengths (ƅ)

0.0083

0.0109

r.m.s.d. from ideal values, bond angles (Ā°)

2.1597

1.2320

DPI* (ƅ)

0.3917

0.1496

Ramachandran analysis

Ā Ā 

ā€ƒā€ƒā€ƒResidues in favored regions (%)

95.4

96.7

ā€ƒā€ƒā€ƒResidues in allowed regions (%)

0.4

1.3

Model Statistics

Ā Ā 

Wilson B-factor (ƅ2)

47.7

27.4

Protein residues:

Ā Ā 

No. in subunit A & B

268

280 281

B-factor A & B (ƅ2)

39.5

27.8 30.4

Additional groups:

Ā Ā 

Ligand B-factor in subunit A & B

NA

31.4 33.1

Water No./B-factor

89/35.9

324/21.9

Ethylene glycol No./B-factor

4/35.5

4/38.7

Chloride No./B-factor

NA

1/34.3

  1. Values in parentheses refer to the highest resolution shell. ā€ R merge = āˆ‘ hkl āˆ‘ i | I i (hkl) - <I(hkl)>|/ āˆ‘ hkl āˆ‘ i I i (hkl); where I i (hkl) is the intensity of the i th measurement of reflection hkl and <I(hkl)> is the mean value of I i (hkl) for all i measurements. ā€”R work = āˆ‘ hkl ||F o |-|F c ||/āˆ‘|F o |, where F o is the observed structure factor and F c is the calculated structure factor. Ā§R free is the same as R cryst except calculated with a subset, 5%, of data that are excluded from refinement calculations. *The diffraction-component precision index as defined by Cruickshank [42].