Table 1 ^aR_merge = Σ_hkl Σ_I|I_i − I_m|/Σ_hkl Σ_i I_i.

Beamline

DLS, i04-1

DLS, i04

DLS, i03

Wavelength (Å)

0.92819

0.97951

0.9718

Resolution (Å)

50.62–1.25

50.64–1.12

39.49–1.53

(1.27–1.25)

(1.139–1.12)

(1.56–1.53)

Space group

P2₁2₁2₁

P2₁2₁2₁

P2₁2₁2

Unit cell dimensions (a, b, c, α, β, γ)

40.28, 55.2, 126.33, 90, 90, 90

40.08, 55.24, 125.9, 90, 90, 90

70.82, 118.47, 35.44, 90, 90, 90

Total reflections^c

463423 (17894)

885584 (23864)

319442 (45946)

Unique reflections^c

78831 (3871)

108281 (5252)

45946 (2520)

Multiplicity^c

5.9 (4.6)

8.2 (4.5)

6.7 (6.1)

Completeness^c (%)

100 (99.9)

99.9 (98.7)

99.9 (99.6)

Mean I/σ^c (I)

9.3 (1.0)

10.7 (0.4)

19.1 (1.4)

CC half^c

0.998 (0.403)

0.999 (0.322)

0.999 (0.602)

R_merge^a,c

0.094 (1.585)

0.071 (2.78)

0.037 (1.093)

R_pim^b,c

0.046 (0.890)

0.027 (1.59)

0.017 (0.517)

R_factor

0.15

0.16

0.19

R_free

0.17

0.19

0.21

RMSD bonds (Å)

0.0152

0.0114

0.0099

RMSD angles (°)

1.53

1.58

1.46

Protein

2028

2080

2087

Ligands

13

11

27

Water

238

243

225

Protein residues

255 (Chain A; 7–262)

260 (Chain A; 2–262)

266 (Chain A; 2–268)

Main chain

15.7

16.7

28.4

Side chains

22.4

22.3

36.2

Ligands

18.4

20.1

40.0

Water

33.8

33.4

43.8

favored/allowed (%)

97.7/2.3

97.7/2.3

98.1/1.9

Molprobity score

1.02 (99^th percentile; N = 2054, 1.25 ± 0.25 Å)

1.28 (89^th percentile; N = 958, 1.12 ± 0.25 Å)

1.02 (99^th percentile; N = 4917, 1.53 ± 0.25 Å)