Table 1 Data collection and refinement statistics

Source

ALS 5.0.2

Rotating anode

FRE⁺ Superbright™

Wavelength (Å)

Resolution range (Å)

48.62–2.49 (2.58–2.49)

37.02–2.18 (2.26–2.18)

43.16–2.45 (2.54–2.45)

Space group

Unit cell

61.3 95.6 75.6 90 92.6 90

60.8 93.4 75.2 90 92.6 90

60.9 94.4 75.4 90 92.9 90

Total reflections

548790

1196329

570849

Unique reflections

29184 (2480)

42181 (3780)

31106 (2957)

Multiplicity

3.6 (2.8)

3.6 (2.9)

3.7 (2.9)

Completeness (%)

98.6 (85.2)

96.4 (87.2)

99.1 (94.4)

Mean I/sigma (I)

22.1 (2.1)

23.3 (4.25)

21.6 (3.45)

Wilson B-factor

47.76

28.13

26.49

R_merge

0.085 (0.44)

0.06 (0.20)

0.07 (0.20)

R_work

0.16 (0.24)

0.16 (0.18)

0.17 (0.21)

R_free

0.22 (0.315)

0.21 (0.24)

0.21 (0.28)

N^o non-hydrogen atoms

5646

6214

6013

 Protein

5358

5411

5402

 Ligands

95

201

216

 Water Molecules

193

602

395

Protein residues

702

705

707

RMS (bonds)

0.009

0.009

0.003

RMS (angles)

1.07

1.06

0.71

Ramachandran favored (%)

97

97.5

96.8

Ramachandran outliers (%)

0

0

0

Average B-factor (Ų)

45.5

32.7

30.6

 Protein

44.8

30.7

26.4

 MTOA (Occupancy)

—

42.5 (0.7)

56.2 (0.93)

 Other Ligands (Occupancy)

88.4

69.75 (0.99)

62.5 (0.99)

 Solvent

44.0

39.3

55.4