Table 2 Data processing and refinement statistics.

From: Structural basis of nanobody-mediated blocking of BtuF, the cognate substrate-binding protein of the Escherichia coli vitamin B12 transporter BtuCD

 

Nb9-BtuF

Data collection

Wavelength (Å)

0.99984

Resolution range (Å)

19.92–2.653 (2.748–2.653)

Space group

P 21 21 21

Unit cell dimensions

 

a, b, c (Å)

83.8 141 216.7

α, β, γ (°)

90 90 90

Total reflections

508253 (49591)/[432073 (5531)]

Unique reflections

75414 (7453)/[63917 (957)]

Multiplicity

6.7 (6.7)/[6.8 (5.8)]

Completeness (%)

99.63 (99.95)/[85.08 (12.94)]

Mean I/sigma(I)

14.96 (1.47)/[17.14 (4.18)]

Wilson B-factor (Å2)

61.48/[47.57]

R merge (%)

11.5 (152.6)/[9.8 (47.0)]

R meas (%)

12.5 (165.5)/[10.6 (51.5)]

CC ½ (%)

99.9 (61.8)/[99.9 (90.7)]

Refinement

Reflections used in refinement

63907 (957)

Reflections used for R-free

3239 (50)

R work (%)

22.7 (38.2)

R free (5% of data) (%)

26.2 (37.4)

No of non-hydrogen atoms

17355

  Macromolecules

17058

  Ligands

30

  Water

264

Protein residues

2226

RMS bonds (Å)

0.003

RMS angles (°)

0.56

Ramachandran favored (%)

95.05

Ramachandran allowed (%)

4.41

Ramachandran outliers (%)

0.54

Rotamer outliers (%)

1.04

Clashscore

5.94

Average B-factor (Å2)

102

  Macromolecules

103

  Ligands

91.0

  Solvent

47.0

Number of TLS groups

18

  1. Highest-resolution shell values are shown in parentheses and numbers in brackets are after ellipsoidal truncation and anisotropic correction. The correlation coefficient is abbreviated CC49.
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