|
Crystal data
|
HBeAg - e6 Fab complex
|
Fab e6
|
| Space group |
Triclinic P1 |
Monoclinic C2 |
| Unit cell parameters (Å, °) |
a = 66.7, b = 75.8, c = 88.7, |
a = 124.1, b = 68.2, c = 236.6, |
|
α = 96.8, β = 103.8, γ = 116.0 |
α = 90.0, β = 96.3, γ = 90.0 |
| x2003; HBeAg dimer molecules per ASU |
1 |
0 |
| e6 Fab molecules per ASU |
2 |
4 |
| Vm (Å3 Da−1) |
2.92 |
2.60 |
| Solvent content (%) |
57.9 |
52.7 |
|
Data collection statistics
|
|
|
| Resolution (Å) |
46.2 - 3.34 (3.43 – 3.34) |
31.1 – 2.52 (2.58 – 2.52) |
| Rwork (%) |
11.6 (73.7) |
9.6 (91.1) |
| I/δ(I) |
6.4 (1.0) |
7.7 (1.3) |
| Completeness (%) |
92.6 (88.8) |
99.5 (99.6) |
| Mean multiplicity |
1.8 (1.6) |
3.4 (3.5) |
|
Refinement statistics
|
|
|
| No. of total reflections |
34,840 |
223,579 |
| No. of unique reflections |
19,664 |
66,469 |
| No. of reflections used in refinement |
19,651 |
66,468 |
| Rwork / Rfree (%) |
23.3/23.4 |
18.1/21.9 |
| Reflections used for Rfree (|Fo| > 0) (%) |
5.0 |
5.0 |
| Ramachandran plot (%) |
|
|
| Most favored |
96.0 |
96.9 |
| Allowed |
3.7 |
3.0 |
| Outliers |
0.3 |
0.1 |
| No. of protein atoms |
9,076 |
13,480 |
| Average B-factor (Å2) |
111 |
62 |
| Wilson B-factor (Å2) |
76 |
58 |
| R.m.s. deviations |
|
|
| bond lengths (Å) |
0.008 |
0.010 |
| bond angles (°) |
1.19 |
1.27 |
| B-factor of bonded atoms (Å2) |
0.8 |
1.7 |
| NCS related HBeAg coordinates (Å) |
0.03 |
-- |
| NCS related HBeAg B-factors (Å2) |
6.6 |
-- |
| NCS related Fab e6 coordinates (Å) |
0.09 |
0.64 |
| NCS related Fab e6 B-factors (Å2) |
7.5 |
14.1 |
| Targeted Refine. Fab coords (Å) |
0.50 |
-- |
| Targeted Refine. Fab B-factors (Å2) |
13.0 |
-- |
