Table 2. Components of the elemental motions.
The four upper blocks correspond to the TLS matrices for PDB entry 2igd calculated for Cα atoms only (TLSCA) and for the main-chain atoms (TLSMC). The TLS matrices were decomposed with (10) or (11) using the constraints described in Urzhumtsev et al. (2015 ▸). The two bottom blocks correspond to the model for PDB entry 4muy. The vectors v x, v y, v z and l x, l y, l z of the vibration and libration bases, respectively, are given in Cartesian coordinates in the principal basis [M] with the origin at the group centre of mass and with the axes parallel to the crystal axes. The points w x, w y, w z (in Å) are given in the orthonormal basis [L] composed of the principal libration axes l x, l y, l z and describe the shift of these axes from the origin. The libration amplitudes dx, dy, dz are given in radians and the vibration amplitudes tx, ty, tz and the screw components sx, sy, sz are in Å. For details of the definitions, see Urzhumtsev et al. (2013 ▸).
| TLS | tx, ty, tz | v x, v y, v z | dx, dy, dz | l x, l y, l z | w x, w y, w z | sx, sy, sz |
|---|---|---|---|---|---|---|
| PDB entry 2igd | ||||||
| TLSCA (10) | 0.163 | (−0.085, 0.437, 0.896) | 0.011 | (−0.262, 0.915, −0.308) | (−12.67, −0.39, 16.71) | −2.07 |
| 0.278 | (0.905, 0.410, −0.114) | 0.019 | (−0.067, 0.301, 0.951) | (1.65, 0.97, 8.55) | −0.88 | |
| 0.304 | (−0.417, 0.801, −0.430) | 0.027 | (0.963, 0.270, −0.017) | (−4.67, −3.47, 0.76) | 0.80 | |
| TLSMC (10) | 0.089 | (−0.082, 0.334, 0.939) | 0.010 | (−0.272, 0.943, −0.193) | (−14.16, −1.74, 22.42) | −5.70 |
| 0.277 | (0.948, 0.316, −0.030) | 0.020 | (−0.113, 0.168, 0.979) | (0.49, 0.11, 11.77) | −0.24 | |
| 0.314 | (−0.306, 0.888, −0.343) | 0.027 | (0.956, 0.288, 0.061) | (−4.92, −3.54, −0.25) | 0.89 | |
| TLSCA (11) | 0.163 | (−0.085, 0.433, 0.897) | 0.011 | (−0.262, 0.915, −0.308) | (−12.67, −0.39, 16.71) | −0.09 |
| 0.279 | (0.902, 0.417, −0.116) | 0.019 | (−0.067, 0.301, 0.951) | (1.65, 0.97, 8.55) | −0.30 | |
| 0.305 | (−0.424, 0.799, −0.426) | 0.027 | (0.963, 0.270, −0.017) | (−4.67, −3.47, 0.76) | 1.12 | |
| TLSMC (11) | 0.083 | (−0.078, 0.332, 0.940) | 0.010 | (−0.272, 0.943, −0.193) | (−14.16, −1.74, 22.42) | −0.43 |
| 0.282 | (0.931, 0.362, −0.051) | 0.020 | (−0.113, 0.168, 0.979) | (0.49, 0.11, 11.77) | 0.97 | |
| 0.314 | (−0.357, 0.871, −0.337) | 0.027 | (0.956, 0.288, 0.061) | (−4.92, −3.54, −0.25) | 1.58 | |
| PDB entry 4muy | ||||||
| TLSall (10) | 0.0 | (0.951, 0.286, −0.117) | 0.001 | (0.649, 0.500, −0.573) | (−219.91, −11.67, −256.03) | 303.63 |
| 0.257 | (−0.220, 0.893, 0.393) | 0.008 | (−0.633, 0.773, −0.042) | (−49.29, 57.65, −1.63) | 2.90 | |
| 0.363 | (0.216, −0.348, 0.912) | 0.014 | (0.421, 0.390, 0.819) | (−72.36, −52.48, −124.89) | −3.11 | |
| TLSall (11) | 0.241 | (0.227, 0.947, 0,225) | 0.001 | (0.649, 0.500, −0.573) | (−219.91, −11.67, −256.03) | 0.11 |
| 0.321 | (−0.582, −0.053, 0.811) | 0.008 | (−0.633, 0.773, −0.042) | (−49.29, 57.65, −1.63) | −3.38 | |
| 0.396 | (0.780, −0.316, 0.540) | 0.014 | (0.421, 0.390, 0.819) | (−72.36, −52.48, −124.89) | −5.14 | |