Table 1.
Characteristics of the rotational diffusion tensor of GB3 derived by ROTDIF from 15N relaxation data for the fully anisotropic diffusion model.
| Methoda | Residuesb | Dx * | Dy | Dz | α* | β | γ | τc * | ζc | ηd |
|---|---|---|---|---|---|---|---|---|---|---|
| Old | core | 4.43 ±0.16 | 4.57 ±0.21 | 5.97 ±0.39 | 93 ±9 | 77 ±7 | 56 ±32 | 3.34 ±0.10 | 1.33 ±0.09 | 0.14 ±0.02 |
| ROTDIF 3 | core | 4.43 ±0.07 | 4.57 ±0.07 | 5.97 ±0.09 | 93 ±3 | 77 ±3 | 59 ±29 | 3.34 ±0.01 | 1.33 ±0.03 | 0.14 ±0.10 |
| ROTDIF 3 | all | 4.39 ±0.04 | 4.49 ±0.04 | 6.05 ±0.06 | 90 ±1 | 68 ±2 | 116 ±31 | 3.35 ±0.01 | 1.36 ±0.02 | 0.10 ±0.06 |
| ROTDIF 3 (Robust) | all | 4.44 ±0.05 | 4.58 ±0.07 | 5.98 ±0.08 | 96 ±2 | 71 ±3 | 81 ±24 | 3.34 ±0.01 | 1.33 ±0.03 | 0.14 ±0.11 |
| ROTDIF 3 | core (5 fields) | 4.41 ±0.03 | 4.62 ±0.03 | 6.03 ±0.03 | 97 ±1 | 75 ±1 | 60 ±4 | 3.32 ±0.00 | 1.34 ±0.01 | 0.21 ±0.05 |
| ROTDIF 3 (Robust) | all (5 fields) | 4.39 ±0.03 | 4.65 ±0.03 | 6.05 ±0.03 | 98 ±1 | 75 ±1 | 59 ±3 | 3.31 ±0.00 | 1.34 ±0.01 | 0.26 ±0.06 |
a
The method used for the computation of the diffusion tensor. “Old” is the previously published version of ROTDIF, “ROTDIF 3” is our new ROTDIF 3, and “ROTDIF 3 Robust” is the robust regression algorithm in ROTDIF 3.
b
Set of bond vectors selected for diffusion tensor analysis. “Core” residues are defined as 3–10,13–38,42–46,51–55 in GB3. 600 MHz data were used, unless specified otherwise.
c
Anisotropy, see Eq. (13).
d
Rhombicity, see Eq. (14).
*
The units are 107s−1 for Dx, Dy, Dz, ns for τc, and degrees for α, β, and γ angles.