Table 1 Data collection and refinement statistics

Space group

P4₃

P4₁

P6₂22

P6₂22

Cell dimensions

a, b, c (Å)

89.31, 89.31, 94.83

155.53, 155.53, 58.06

91.42, 91.42, 139.87

92.13, 92.13, 137.44

a, b, g (°)

90, 90, 90

90, 90, 90

90, 90, 120

90, 90, 120

Resolution (Å)

41.88–2.30

(2.38–2.30)^b

49.19–2.70

(2.80–2.70)

45.72–3.20

(3.32–3.20)

46.07–3.16

(3.27–3.16)

R_merge

0.079 (1.617)

0.256 (1.885)

0.104 (1.601)

0.128 (1.673)

I/σI

12.81 (1.11)

9.74 (1.43)

22.22 (1.93)

18.79 (2.02)

Completeness (%)

99.3 (93.9)

99.6 (96.1)

99.84 (99.83)

99.75 (98.37)

Redundancy

6.9 (6.4)

14.0 (13.5)

18.8 (19.3)

18.9 (19.0)

Resolution (Å)

41.88–2.30

49.18–2.70

45.72–3.20

46.07–3.16

No. reflections

32,851

38,504

6142

6349

R_work/R_free

0.1789/0.2232

0.1873/0.2330

0.2066/0.2661

0.2419/0.2947

No. atoms

3679

7663

1499

1510

Protein

3569

7512

1491

1510

Ligand/ion

0

35

8

0

Water

110

128

0

0

B-factors

73.44

60.89

102.97

106.78

Protein

73.91

61.03

103.00

106.78

Ligand/ion

–

89.86

98.29

–

Water

58.26

47.85

–

–

R.m.s. deviations

Bond lengths (Å)

0.008

0.006

0.009

0.003

Bond angles (°)

0.99

0.77

1.17

0.53

B-factors by Chain

(residues modeled)

Grb2^FL:

A: 67.74 (1–217)

B: 79.44 (1–217)

PEAK3/1 SH2-pY:

C: 97.74 (23–27)

(Residue numbering for human PEAK3)

14-3-3ε:

A: 41.58 (1–233)

B: 55.79 (2–234)

C: 71.25 (1–234)

D: 77.81 (1–234)

PEAK3^tandem-pS69:

E: 62.76 (66–72)

F: 59.53 (65–73)

G: 75.67 (65–72)

H: 73.70 (65–72)

14-3-3ε:

A: 104.67 (33–232)

PEAK3^tandem-pS69:

E: 118.22 (66–72)

14-3-3ε:

A: 107.95 (33–232)

PEAK3^tandem-pS69:

E: 113.87 (66–72)