Table 1 Data collection and refinement statistics

From: Structural insights into RNase J that plays an essential role in Mycobacterium tuberculosis RNA metabolism

 

RNase J

RNase J-ssRNA

PDB code

7WNT

7WNU

Data collection

Space group

P6422

C2221

Unit cell a,b,c (Ã…)

128.52 128.52 184.276

92.06 145.38 192.1

α, β, γ [°]

90 90 120

90 90 90

Resolution range (Ã…)a

44.4–2.45 (2.53–2.45)

41.51–3.20 (3.31–3.20)

Total reflections

67687 (6538)

43318 (4314)

Unique reflections

33845 (3269)

21660 (2157)

Completeness (%)

99.65 (98.58)

99.80 (99.72)

I/σ(I)

22.93 (2.43)

16.77 (5.24)

Wilson B-factor

58.61

59.25

R-mergeb

0.016 (0.286)

0.040 (0.156)

R-meas

0.022 (0.404)

0.057 (0.221)

R-pim

0.016 (0.286)

0.040 (0.156)

CC1/2

1 (0.872)

0.998 (0.973)

Refinement statistics

Resolution (Ã…)

44.4–2.45 (2.53–2.45)

41.51–3.20 (3.31–3.20)

Reflections used in refinement

33789 (3267)

21630 (2151)

Reflections used for R-free

1628 (139)

1067 (93)

Rworkc

0.219 (0.327)

0.185 (0.255)

Rfreed

0.251 (0.369)

0.240 (0.356)

No. residues

529

1111

RMSD

Bond lengths (Ã…)

0.009

0.011

Bond angles (Ã…)

1.33

1.34

Average B-factor

63.79

63.03

Ramachandran favored (%)

96.18

89.57

Ramachandran allowed (%)

3.82

10.43

Ramachandran outliers (%)

0

0

No. atoms

Protein or RNA

3882

8536

Ligands or ions

2

4

water

86

0

B-factors

  

Protein or RNA

63.99

63.03

Ligands or ions

60.73

66.61

  1. aValues in parentheses are for the highest resolution shell.
  2. bRmerge = ∑|Ii −  > | /∑ | I | , where Ii is the intensity of an individual reflection and is the average intensity of that reflection.
  3. cRwork = ∑||Fo | − |Fc| |/∑|Fo|, where Fo and Fc are the observed and calculated structure factors for reflections, respectively.
  4. dRfree was calculated as Rwork using the 5% of reflections that were selected randomly and omitted from refinement.