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].