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Table 1 Crystallographic statistics

From: Dimerization of inositol monophosphatase Mycobacterium tuberculosis SuhB is not constitutive, but induced by binding of the activator Mg2+

Beamline

ID14-2 (ESRF, Grenoble)

Wavelength (Å)

0.933

Space group

C 2221

Unit cell parameters

 

a, b, c (Å)

101.5, 185.4, 106.9

Resolution range (Å)

20–2.60 (2.69–2.60)a

Unique reflections

30931 (3028)

Completeness (%)

98.7 (97.4)

< I/σ(I) >

24.5 (2.5)

Multiplicity

4.9 (3.8)

Rsymb (%)

6.8 (25.8)

Rcryst/Rfreec (%)

22.3/24.5

No. of non-hydrogen atoms

5466

Protein

5342

Solvent

124

Average B-factors (Å2)

78

Main chain – subunit A/B/C

68/89/72

Side-chain – subunit A/B/C

71/91/76

Solvent

81

Wilson B-factor

77.1

RMSD bonds (Å)

0.011

RMSD angles (°)

1.26

Ramachandran statisticsd

 

Core

91.4%

Allowed

7.9%

Generous

0.7%

Disallowed

None

  1. a Numbers in parenthesis refer to the outer resolution bin.
  2. b Rsym = ΣhΣi | I(h, i) - < I(h) >|/ΣhΣi I(h, i), where I(h, i) is the intensity of the ith measurement of reflection h and < I(h) > is the mean value of I(h, i) for all i measurements.
  3. c Rcryst = Σhkl||Fo| - |Fc||/Σ |Fo|, where Fo is the observed structure-factor amplitude and Fc the calculated structure-factor amplitude. Rfree is calculated based on 5% of reflections not used in the refinement.
  4. d The Ramachandran plot was calculated using PROCHECK [43]