Table 1 Crystal data and refinement statistics of the three Oxy:Fd complex structures

Crystal Data

Space group

P 2₁

P 2₁

P 2₁

Unit cell parameters (Å, °)

a = 98.2, b = 89.8,

a = 98.2, b = 89.4,

a = 98.0, b = 89.6,

c = 105.2,

c = 105.0,

c = 104.8,

β = 104.4

β = 104.1

β = 104.2

Completeness (%)^a

99.9 (99.9)

99.9 (99.4)

99.3 (97.6)

R_merge^b (%)^a

8.1 (33.8)

6.0 (36.3)

6.3 (31.2)

Resolution range (Å)^a

50.0-1.95 (2.02-1.95)

50.0-1.85 (1.92-1.85)

50.0-2.00 (2.07-2.00)

Total no. of reflections

684,339

841,651

422,706

No. of unique reflections

128,789 (12,781)

150,169 (14,838)

117,108 (11,459)

Refinement

Resolution range (Å)^a

40.6-1.95 (2.02-1.95)

47.6-1.85 (1.92-1.85)

32.7-2.00 (2.07-2.00)

R-factor (%)^c

19.8

19.6

20.5

R_free (%)^d

21.9

22.5

24.0

Root mean square deviation (RMSD)

 Bond length (Å)

0.005

0.005

0.006

 Bond angles (°)

1.3

1.3

1.3

Model composition and average B factor (Ų)

 All

2521, 29.2

2716, 32.0

2337, 40.6

 Residues

1482, 28.6

1483, 31.1

1481, 40.2

 Water

1037, 36.3

1230, 40.4

851, 45.6

 CAR

2, 28.8

–, –

2, 48.2

 Dioxygen

–, –

3, 36.4

3, 50.9

Ramachandran plot^e

Favored region (%)

96.4

95.9

95.4

Allowed region (%)

3.4

3.9

4.4

Outlier region (%)

0.2

0.2

0.3