Table 1 Data processing and refinement statistics for the orthorhombic and monoclinic insulin crystallized in presence of urea and thiocyanate respectively.

Urea containing crystals

Na-SCN containing crystals

C222₁urea

C2urea

C222₁scn

C2scn

Data processing

Values in parenthesis are for the highest resolution shell

Wavelength (Å)

1.0

1.1

1.3

1.3

Cell axis a, b, c (Å)

58.9, 219.3, 223.7

100.2, 60.2, 62.9

59.0, 219.5, 224.5

100.6, 60.8, 62.1

Cell angles α β γ (deg)

90.0 90.0 90.0

90.0 116.2 90.0

90.0 90.0 90.0

90.0 116.1 90.0

Temperature (K)

100

100

100

100

Diffraction limit (Å)

2.05

1.70

1.97

1.70

Highest resolution shell (Å)

2.1 – 2.05

1.75 – 1.70

2.0 – 1.97

1.75 – 1.704

No. of observations

450 276 (23593)

72 333 (3616)

885 954 (9682)

143 773 (4037)

Unique reflections

91 251 (6331)

34 195 (1952)

102 732 (3997)

34 924 (1890)

Redundancy

4.9 (3.7)

2.1 (1.8)

8.6 (2.4)

4.1 (2.1)

R_merge^a(%)

8.6 (39.3)

3.4 (16.9)

9.0 (37.3)

4.3 (13.3)

I/σ (I)

11.6 (3.2)

13.7 (4.1)

17.7 (2.4)

21.6 (6.5)

Refinement statistics

Values in parenthesis are for the highest resolution shell

Resolution range (Å)

28.31 – 2.05

19.57 – 1.70

19.99 – 1.97

19.78 – 1.70

Highest resolution shell (Å)

2.10 – 2.05

1.74 – 1.70

2.02 – 1.97

1.75 – 1.704

No. of reflections

86 749 (6376)

32 471 (1621)

97 508 (6629)

33 178 (1700)

Completeness

99.9 (100)

92.3 (62.5)

99.5 (93.1)

94.8 (67.5)

R value (%) ^b

18.4 (21.3)

18.5 (22.9)

17.5 (21.7)

17.8 (25.5)

R_free value (%) ^b

22.7 (28.8)

22.3 (33.4)

21.1 (25.4)

22.1 (33.1)

r.m.s.d.^c

Bond length (Å)

0.016

0.012

0.014

0.011

Bond angles (deg)

1.6

1.3

1.4

1.3

B factors (Å ²) ^d

Average all atoms

32.2

27.2

33.8

20.9

All PheB1

40.1 (18)

27.4 (6)

42.4 (18)

18.7 (6)

α-helical PheB1

42.0 (7)

29.5 (3)

36.8 (5)

21.7 (3)

Non-helical PheB1

38.9 (11)

25.4 (3)

43.6 (13)

15.8 (3)