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Table 1 Data collection and refinement statistics

From: Atomic resolution structure of EhpR: phenazine resistance in Enterobacter agglomerans Eh1087 follows principles of bleomycin/mitomycin C resistance in other bacteria

 

Se-SAD2

EhpR apo

Ehpr/GA complex

Data collection 1

   

Space group

P212121

P212121

P212121

Cell dimensions

   

a, b, c (Ã…)

α, β, γ (°)

71.6, 78.9, 87.2

90, 90, 90

72.6, 79.3, 87.9

90, 90, 90

36.5, 79.8, 82.9

90, 90, 90

Wavelength

0.979147

0.934

0.934

f' (electrons)

-8.2

-

-

f'' (electrons)

5.1

-

-

Resolution (Ã…)3

20 - 2.7 (2.8 - 2.7)

20 - 2.15 (2.25 - 2.15)

20 - 1.01 (1.11 - 1.01)

Rsym(I) (%)4

13.7 (52.8)

5.0 (35.9)

4.0 (35.9)

Rmerge(F) (%)5

7.3 (33.4)

5.6 (29.4)

6.4 (36.6)

< I/σ(I) >

15.3 (4.2)

23.0 (5.1)

19.0 (4.0)

Completeness (%)

99.7 (100)

98.1 (92.5)

98.5 (95.5)

Redundancy

7.7 (7.6)

6.8 (5.0)

4.3 (3.1)

Refinement

   

Resolution (Ã…)

 

20 - 2.15 (2.20 - 2.15)

20 - 1.01 (1.02 - 1.01)

No. reflections

 

26266 (1800)

125498 (3663)

Rwork (%)

 

20.5 (29.2)

12.6 (23.7)

Rfree (%)

 

25.9 (30.1)

14.6 (24.3)

No. atoms/B-factors (Ã…2)6

   

   Protein

 

3928/73

2359/13

   Ligands/ions

 

-

21/17

   Water

 

66/44

499/29

R.m.s deviations

   

   Bond lengths (Å)

 

0.020

0.022

   Bond angles (°)

 

1.733

2.085

PDB entry code

 

3SK1

3SK2

  1. 1All data sets were collected from single crystals.
  2. 2Data collections statistics for MAD data refer to unmerged Friedel pairs.
  3. 3Values in parentheses refer to the highest resolution shell.
  4. 4Rsym(I) = (Σhkl Σi |I(h)j - <I(h)>|)/(Σhkl Σi I(h)j), where I(h)j is the measured diffraction intensity, <I(h)> is its average and the summation includes all observations.
  5. 5Rmerge(F) = (Σhkl SQRT (n/(n - 1)) Σi |F(h)j - <F(h)>|)/(Σhkl Σi F(h)j) is a redundancy-independent merging R-factor of structure factor amplitudes. Symbols and indices are analogous to those in the calculation of Rsym, n is the number of observations of reflection h and SQRT indicates the square root [43].
  6. 6The contribution of TLS parameters to B-factors of the EhpR apo structure has been removed with TLSANL [44].