Table 2.
TR-I | TR-II | |
---|---|---|
Resolution range, Å | 10.0–2.4 | 10.0–2.3 |
Reflections used in refinement, no. | 18,143 | 10,999 |
R factor | ||
Work set | 0.155 | 0.205 |
Test set | 0.248 | 0.306 |
Test set size, % | 5 | 6 |
No. of atoms | ||
Protein | 3,828 | 1,922 |
Cofactor | 96 | — |
Water | 98 | 103 |
rms deviation from ideal value (protein) | ||
Bond length, Å | 0.008 | 0.008 |
Bond angle, degrees | 0.97 | 1.33 |
Dihedral angle, degrees | 24.73 | 23.37 |
Improper angle, degrees | 1.72 | 1.10 |
Residues in most favored regions of Ramachandran plot, % | 90.4 | 90.0 |
Average B factor, Å2 | ||
Main chain | 17.22 | 30.17 |
Side chain | 23.18 | 33.09 |
Cofactor | 16.10 | — |
Solvent | 26.99 | 36.44 |
R factor = ∑ (|Fo| − |Fc|)/∑ |Fo|, where |Fo| and |Fc|, respectively, are the observed and calculated structure factor amplitudes.