Table 2. Data-collection and refinement statistics for S. typhimurium YjeQ.
Values in parentheses are for the outer shell.
| X-ray data statistics | |
| Space group | P3121 |
| Wavelength (Å) | 1.54179 |
| Unit-cell parameters (Å) | a = 92.84, c = 70.23 |
| Resolution range (Å) | 30.0–2.25 (2.30–2.25) |
| Refined mosaicity range (°) | 0.85–1.5 |
| Unique reflections | 16829 (1573) |
| Completeness (%) | 99.3 (94.1) |
| Redundancy | 6.1 (3.5) |
| Rmerge† | 0.104 (0.520) |
| 〈I/σ(I)〉 | 16.75 (1.99) |
| Wilson B factor (Å2) | 40.9 |
| Refined model statistics | |
| Protein residues in model | 270 |
| Water atoms | 248 |
| Ligand atoms | 30 |
| Rwork/Rfree‡ (%) | 19.9/26.8 |
| Ramachandran angles, most favoured (%) | 91.5 |
| Ramachandran angles, also allowed (%) | 8.5 |
| R.m.s.d. bond angles (°) | 1.23 |
| R.m.s.d. bond lengths (Å) | 0.005 |
| Mean B factors (Å2) | |
| Main chain | 36.5 |
| Side chain | 41.6 |
| Solvent | 45.8 |
†
R
merge = 
, where I is the observed intensity of a given reflection and 〈I〉 is the averaged intensity for multiple measurements of this reflection.
‡
R = 
, where F
o are observed and F
c are calculated structure-factor amplitudes; the R
free set uses a randomly chosen 10% of reflections.