Table 1 Data collection and refinement statistics (molecular replacement).

From: Serial femtosecond crystallography on in vivo-grown crystals drives elucidation of mosquitocidal Cyt1Aa bioactivation cascade

 

Wild type, pH 7

Wild type, DTT

Wild type, pH 10

C7S, pH 7

PDB accession code

6T14

6T19

6T1A

6T1C

Data collection

Space group

P6122

P6122

P6122

P6122

Cell dimensions

 a, b, c (Å)

64.8, 64.8, 164.5

65.6, 65.6, 164.3

65.5, 65.5, 165.5

65.6, 65.6, 164.1

 α, β, γ (°)

90, 90, 120

90, 90, 120

90, 90, 120

90, 90, 120

X-ray beam focus (μm)

1.3

1.3

1.3

1.3

Number of collected frames

65473

39547

45117

18218

Number of indexed patterns

8584

18882

20052

7754

Number of merged images

8462 b

18766 b

19924 b

7683 b

Resolution (Å)a

43.5-1.86 (1.89-1.86)

43.5-1.83 (1.86-1.83)

43.5-1.85 (1.88-1.85)

43.5-1.97 (2.01-1.97)

Number of observations

2003832 (16132)

3285436 (30913)

3123781 (30982)

1203324 (23089)

Number of unique reflections

17966 (898)

18261 (1003)

18439 (910)

14420 (877)

I/σ(I)a

18.6 (1.6)

32.8 (3.0)

34.6 (3.2)

19.8 (2.8)

Rsplit (%)a

12.5 (87.7)

7.4 (51.7)

7.0 (49.5)

12.5 (61.6)

CC1/2a

99.5 (7.8)

99.8 (16.4)

99.8 (7.3)

99.4 (17.8)

Completeness (%)a

98.7 (100.0)

99.9 (100.0)

99.9 (100.0)

99.9 (100.0)

Multiplicitya

107.8 (18.0)

160.5 (30.8)

165.4 (33.6)

65.8 (26.33)

Refinement

Resolution (Å)a

1.86 (1.91–1.86)

1.85 (1.90–1.85)

1.85 (1.90–1.85)

2.00 (2.05–2.00)

Number of reflectionsa

16099 (1126)

17339 (1231)

17513 (1262)

13698 (722)

Rwork /Rfreea

0.21.7 (0.503)/0.25.9 (0.451)

0.231 (0.459)/0.295 (0.547)

0.237 (0.497)/0.287 (0.494)

0.220 (0.427)/0.267 (0.473)

Number of atoms

 Protein

1923

1941

1987

1941

 Water

251

293

281

276

B-factors (Å2)

 Protein

30.2

32.6

36.1

35.8

 Water

47.7

52.3

48.5

48.0

R.m.s. deviations

 Bond lengths (Å)

0.007

0.007

0.007

0.007

 Bond angles (°)

1.146

1.083

1.103

1.120

  1. aValues in parentheses are for highest-resolution shell.
  2. bThe number of merged images corresponds to number of crystals used to solve the structure.