Table 3 Crystallographic parameters and refinement statistics.

From: Deviated binding of anti-HBV nucleoside analog E-CFCP-TP to the reverse transcriptase active site attenuates the effect of drug-resistant mutations

 

RT3MB:DNA

RT4M:DNA

RT4M:DNA

RT4M:DNA

Bound NA/dNTP

E-CFCP-TP

E-CFCP-TP

ETV-TP

dGTP

PDB code

8XZ1

8X20

8X21

8X22

Data collection

 Beamline

PF BL-17A

PF BL-1A

PF BL-1A

PF BL-1A

 Detector

Pilatus3S 6M

Eiger X4M

Eiger X4M

Eiger X4M

 Wavelength (Å)

0.98000

1.10000

1.10000

1.10000

 Space group

H3

H3

H3

H3

 Unit-cell parameters (Å)

a = b = 283.1, c = 95.4

a = b = 284.1, c = 95.6

a = b = 284.4, c = 95.7

a = b = 285.2, c = 96.1

 Resolution (Å)*

50–2.62 (2.67–2.62)

50–2.70 (2.75–2.70)

50–2.33 (2.37–2.33)

50–2.31 (2.35–2.31)

 Unique reflections

85,655

78,960

123,410

127,828

 Rmeas*,†

0.074 (0.896)

0.105 (0.878)

0.157 (0.875)

0.075 (0.926)

 Mean I/σ (I)*

16.8 (2.1)

10.8 (1.7)

7.4 (2.1)

15.0 (2.1)

 Completeness (%)*

99.9 (100.0)

100.0 (100.0)

100.0 (100.0)

100.0 (100.0)

 Multiplicity*

5.1 (5.2)

5.5 (5.5)

5.5 (5.6)

5.5 (5.6)

 Wilson B-factor (Å2)

61.2

63.3

49.3

48.0

Refinement

 Rwork/Rfree‡,§

0.179/0.223

0.173/0.231

0.176/0.218

0.182/0.219

 No. of atoms

17,553

17,537

17,751

17,744

 Average B-factors (Å2)

  All/DNA

75.0/71.9

74.0/70.5

64.0/62.6

65.0/63.1

  Ligand

103.4 (E-CFCP-TP)

111.2 (E-CFCP-TP)

72.2 (ETV-TP)

57.9 (dGTP)

 R.m.s.d. from ideal

  Bond lengths (Å)

0.007

0.004

0.012

0.008

  Bond angles (°)

0.813

0.805

1.188

0.934

 Ramachandran plot

  Favored

95.8

95.9

96.2

96.7

  Outliers (%)

0.3

0.0

0.0

0.0

  1. *Values in parentheses are for the outermost resolution shell.
  2. Rmeas = Σh Σi |Ih,i −  < Ih >|/ΣhΣi Ih,i, where < Ih > is the mean intensity of a set of equivalent reflections.
  3. Rwork = Σ |FobsFcalc|/Σ Fobs for 95% of the reflection data used in the refinement. Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively.
  4. §Rfree is the equivalent of Rwork, except that it was calculated for a randomly chosen 5% test set excluded from refinement.
  5. Ramachandran analysis was performed using MolProbity50.