Table 3. Summary of the final model refinement statistics.
Rcryst=Σ (|Fo|−|Fc|)/Σ|Fo|; Rfree=Σ(|Fos|−|Fcs|)/Σ|Fos|, where ‘s’ refers to a subset of data not used in the refinement, representing 10% of the total number of observations. The numbers in parentheses refer to the Rcryst and Rfree in the last resolution shell: 2.14–2.1 Å, 2.07–2.0 Å and 2.07–2.0 Å for the T161S, T161D and T161D–AS structures respectively. R.m.s., root mean square. No residues were found in the disallowed regions of the Ramachandran plots.
| Parameter | T161S | T161D | T161D–AS |
|---|---|---|---|
| Resolution range (Å) | 44.7–2.1 | 43.4–2.0 | 41.8–2.0 |
| Rcryst (%) | 17.8 (21.1) | 17.3 (17.3) | 19.0 (20.9) |
| Rfree (%) | 22.1 (26.5) | 21.3 (23.2) | 22.5 (26.6) |
| No. of reflections used in the refinement | 106162 | 124121 | 128293 |
| No. of reflections used to compute Rfree | 10623 | 12399 | 12767 |
| No. of non-hydrogen atoms | |||
| Protein | 13856 | 13892 | 13833 |
| Solvent | 893 | 925 | 910 |
| AS | 80 | ||
| Mean B factor (Å2) | |||
| Protein | 26 | 20 | 22 |
| Per monomer: A/B/C/D | 25/26/26/25 | 20/20/21/19 | 21/25/21/23 |
| Solvent | 29 | 24 | 26 |
| AS | 25/26/29/31 | ||
| R.m.s. deviation from ideal values | |||
| Bond lengths (Å) | 0.009 | 0.008 | 0.009 |
| Bond angles (°) | 1.3 | 1.2 | 1.3 |
| Dihedral angles (°) | 19.3 | 19.3 | 19.3 |
| Improper angles (°) | 0.93 | 0.86 | 0.9 |
| Residues in most favoured regions of Ramachandran plot (%) | 94.9 | 95.4 | 95.3 |