Table 1. Analysis of the discrepancy between U ensemble,n and U TLS,n using R U .
For PDB entry 2igd, the two TLS sets, referred to as TLSCA and TLSMC, are derived from anisotropic ADPs of Cα atoms only or of main-chain atoms, respectively. For each of the sets the parameters of the elemental motions were determined using either (10) or (11) with the constraints described in Urzhumtsev et al. (2015 ▸). For both TLS sets the same model composed of Cα atoms only was used to generate U ensemble,n and compare it with the respective U TLS,n. For the 4muy model all atoms are used both to determine the TLS matrices and to generate U ensemble,n; the elemental motions were determined using either (10) or (11). The R U(all) column shows the results of comparison when the whole set of motions (librations and vibrations) were used (5). The R U(no V) column indicates the case when only three librations were used while vibration components were excluded (6). The next three columns [R U(dx, sx), R U(dy, sy) and R U(dz, sz)] show the results for cases when only one single libration and a corresponding screw were used (7). The last three columns [R U(dx), R U(dy) and R U(dz)] represent the pure librations (8).
| TLS | Method | R U(all) | R U(no V) | R U(dx, sx) | R U(dy, sy) | R U(dz, sz) | R U(dx) | R U(dy) | R U(dz) |
|---|---|---|---|---|---|---|---|---|---|
| PDB entry 2igd | |||||||||
| TLSCA | (10) | 0.04 | 0.07 | 0.14 | 0.05 | 0.03 | 0.00 | 0.02 | 0.01 |
| TLSMC | (10) | 0.09 | 0.15 | 0.28 | 0.01 | 0.03 | 0.00 | 0.02 | 0.01 |
| TLSCA | (11) | 0.01 | 0.02 | 0.01 | 0.02 | 0.04 | 0.00 | 0.02 | 0.01 |
| TLSMC | (11) | 0.01 | 0.02 | 0.03 | 0.04 | 0.04 | 0.00 | 0.02 | 0.01 |
| PDB entry 4muy | |||||||||
| TLSall | (10) | 0.61 | 0.85 | 0.89 | 0.25 | 0.27 | 0.01 | 0.01 | 0.01 |
| TLSall | (11) | 0.05 | 0.11 | 0.02 | 0.27 | 0.42 | 0.01 | 0.02 | 0.00 |