Table 1

Crystal data and refinement statistics of the three Oxy:Fd complex structures
Reduced CAR-bound binary complex Oxygen-bound binary complex CAR- and oxygen-bound binary complex
(Oxy: Fdred-CAR) (Oxy: FdO2) (Oxy: FdCAR-O2)
Crystal Data
Space group P21 P21 P21
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)
Rmergeb (%)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
Rfree (%)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 (Å2)
 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 plote
Favored region (%) 96.4 95.9 95.4
Allowed region (%) 3.4 3.9 4.4
Outlier region (%) 0.2 0.2 0.3

a Values in parentheses are for the outermost shell.

bRmerge = Σh Σl |Ihl - < Ih > |/Σh Σl < Ih>, where Il is the lth observation of reflection h and < Ih > is the weighted average intensity for all observations l of reflection h.

cR-factor is defined as R = Σ||Fobs| - |Fcalc||/Σ|Fobs|.

dRfree was calculated using 5% of the unique reflections.

e Ramachandran plot was analyzed with RAMPAGE [40].

Ashikawa et al.

Ashikawa et al. BMC Structural Biology 2012 12:15   doi:10.1186/1472-6807-12-15

Open Data