Table 1 Data collection and refinement statistics

Beamline

ALBA-XALOC

ALBA-XALOC

DLS I0–3

DLS I-04

Wavelength (Å)

0.97906

0.97926

0.97623

0.9282

Space group

P321

I23

C2

P321

Cell dimensions (Å)

a = b = 77.4 c = 37.3 α = β = 90 γ = 120

a = b = c = 122.9 α = β = γ = 90

a = 132.5 b = 34.6 c = 37.0 α = γ = 90 β = 95.96

a = b = 144.5 c = 149.4

α = β = 90 γ = 120

Resolution (Å)^a

67.0–2.2

(2.32–2.2)

86.9–2.9

(3.08–2.9)

33.6–1.8

(1.83–1.8)

95.9–2.52

(2.56–2.52)

Total reflections

1,119,769 (14,043)

232,953 (37,049)

100,090 (4685)

649,186 (27,668)

Unique reflections

6522 (843)

7002 (1110)

15,780 (777)

61,269 (3036)

Completeness (%)

96.7 (88.3)

100 (100)

100 (99.4)

100 (100)

Multiplicity

18.4 (16.7)

33.3 (33.4)

6.3 (6.0)

10.6 (9.1)

Mean I/σ(I)

14.4 (2.8)

23.7 (4.8)

12.4 (9.7)

12 (1.2)

Rpim

0.027 (0.253)

0.018 (0.183)

0.09 (0.574)

0.052 (0.745)

CC 1/2

0.999 (0.933)

1 (0.913)

0.985 (0.568)

0.999 (0.477)

R _work

0.248

0.253

0.172

0.197

R _free

0.263

0.305

0.216

0.240

Number of atoms

684

1727

1303

9321

Protein

665

1709

1208

9072

Water

19

18

85

193

Others

-

-

10^b

56^c

Rmsd, bonds (Å)

0.008

0.009

0.0183

0.0147

Rmsd, angles (°)

1.10

1.50

1.782

1.734

MolProbity Clashscore

(Percentile)

6.69

(98^th)

21.18

(91 ^st)

2.92

(99^th)

3.34

(100^th)

Preferred (%)

97.626

94.2

98.6

98.5

Allowed (%)

2.74

5.8

1.4

1.5

Outliers (%)

0

0

0

0

PDB ID codes

6H48

6H4B

6H49

6H4C