Table 2. Refinement statistics.
| P. dejongeii BtubA-trx | |
| Model | Two NCS-related BtubA molecules, chains A, B |
| One E. coli thioredoxin chain T | |
| A: resid. 3-58, 61-246, 253-283, 289-326, 331-432, 1 GTP | |
| B: residues 3-177, 183-347, 350-432, 1 GTP | |
| T: residues 23-125 | |
| 216 water molecules | |
| Diffraction data | 2.5 Å, all data, data set BtubA-trx NATI |
| R factor, Rfree* | 0.202 (0.270), 0.235 (0.275), REFMAC5 with TLS refinement |
| B average/bonded† | 55.1 Å2, 0.721 Å2 |
| Geometry bonds/angles‡ | 0.017 Å, 1.369° |
| NCS rmsd | 0.5 Å |
| Ramachandran§, % | 91.1/0.0 |
| PDB ID code | 2BTO |
| P. dejongeii BtubA/B heterodimer | |
| Model | One BtubA/B heterodimer, chains A: BtubA, B: BtubB |
| A: residues 2-283, 289-442, 1 GDP | |
| B: residues 2-38, 56-71, 84-273, 285-320, 325-426, 4 SO4 | |
| No water molecules | |
| Diffraction data | 3.2 Å, all data, data set BtubAB NATI |
| R factor, Rfree* | 0.215 (0.354), 0.247 (0.334), CNS 1.1 |
| B average/bonded† | 73.7 Å2, 3.246 Å2 |
| Geometry bonds/angles‡ | 0.008 Å, 1.376° |
| Ramachandran,§ % | 83.4/0.0 |
| PDB ID code | 2BTQ |
*
5% of reflections were randomly selected for determination of the free R factor, prior to any refinement. High-resolution bin is in parentheses.
†
Temperature factors averaged for all atoms and rmsd of temperature factors between bonded atoms.
‡
rmsd from ideal geometry for bond lengths and restraint angles.
§
Percentage of residues in the “most favored region” of the Ramachandran plot and percentage of outliers.