Table 1 Data collection and refinement statistics (molecular replacement)

Data collection

  Space group

P4₁2₁2

P2₁2₁2₁

 Cell dimensions

  a, b, c (Å)

83.93, 83.93, 161.44

61.12, 79.99, 132.75

  α, β, γ (°)

90, 90, 90

90, 90, 90

 Resolution (Å)

40–2.50 (2.59–2.50)^a

49–3.11 (3.22–3.11)^a

 R_sym or R_merge

0.1131 (1.663)

0.2006 (1.071)

 I/σI

16.09 (1.67)

6.88 (1.54)

 Completeness (%)

99.89 (99.80)

99.1 (94.0)

 Redundancy

8.3 (8.4)

4.8 (4.8)

Refinement

  Resolution (Å)

40–2.50 (2.59–2.50)

49–3.11 (3.22–3.11)

  No. reflections

171,587 (17,042)

58,956 (5499)

  R_work/R_free

0.206/0.241

0.236/0.271

 No. atoms

   Protein

3075

5068

   Ligand/ion

45

—

   Water

35

1

 B-factors

   Protein

85.22

61.30

   Ligand/ion

79.27

—

   Water

56.67

41.50

 R.m.s. deviations

   Bond lengths (Å)

0.002

0.004

   Bond angles (°)

0.55

0.98