Table 1 Data collection and refinement statistics.

From: Synergistic activation of human pregnane X receptor by binary cocktails of pharmaceutical and environmental compounds

 

EE2 (4X1F)

TNC (4XAO)

EE2+TNC (4X1G)

Data collection

 Space group

P 43 21 2

P 43 21 2

P 43 21 2

 Cell dimensions

   

a, b, c (Å)

91.34, 91.34, 85.35

92.30, 92.30, 86.30

91.34, 91.34, 85.49

α, β, γ (°)

90.00, 90.00, 90.00

90.00, 90.00, 90.00

90.00, 90.00, 90.00

 Resolution (Å)

45.67–2.00 (2.11–2.00)*

41.28–2.58 (2.69–2.58)*

40.85–2.25 (2.38–2.25)*

 Rsym

0.080 (0.489)

0.110 (0.472)

0.091 (0.453)

 I / σI

20.1 (4.7)

14.7 (4.1)

12.4 (3.1)

 Completeness (%)

100.0 (100.0)

96.8 (78.3)

97.7 (99.0)

 Redundancy

10.4 (10.4)

7.8 (7.3)

5.4 (5.2)

Refinement

 Resolution (Å)

45.67–2.00

41.28–2.58

38.71–2.25

 No. reflections

24,998

12,258

17,316

 Rwork/Rfree

0.182/0.209

0.189/0.239

0.174/0.218

 No. atoms

   

Protein

2,158

2,171

2,208

Ligand/ion

38

12

53

Water

170

67

122

 B-factors

   

Protein

30.19

39.48

34.80

Ligand/ion

40.29

57.14

48.99

Water

37.31

40.64

39.36

 R.m.s.deviations

   

Bond lengths (Å)

0.009

0.002

0.008

Bond angles (°)

0.996

0.569

1.067

  1. R.m.s, root-mean square; TNC, trans-nonachlor. *Values in parentheses are for highest-resolution shell.
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