Table 3. Summary of Data Collection and Refinement Statisticsa.
| ClAgl29B/l-glucose | ClAgl29B | ClAgl29A | |
|---|---|---|---|
| PDB ID | 7XSH | 7XSG | 7XSF |
| data collection | |||
| beamline | PF AR-NE3A | PF AR-NE3A | SLS X06SA |
| wavelength | 1.00000 | 1.00000 | 1.00000 |
| space group | P212121 | P212121 | P1211 |
| unit cell | |||
| a, b, c (Å) | 72.39 121.58 166.37 | 73.13 123.41 166.60 | 74.58 95.52 83.55 |
| β = 97.33° | |||
| resolution range (Å) | 46.60–1.71 (1.81–1.71) | 45.42–1.61 (1.71–1.61) | 47.81–2.01 (2.13–2.01) |
| total no. of reflections | 1,058,673 (157,759) | 1,292,170 (201,560) | 539,809 (86368) |
| no. of unique reflections | 159,024 (25,291) | 194,275 (30357) | 76,908 (12,196) |
| multiplicity | 6.7 (6.2) | 6.7 (6.6) | 7.0 (7.1) |
| completeness (%) | 99.8 (99.1) | 99.5 (97.0) | 98.9 (97.3) |
| mean I/σ(I) | 17.44 (2.37) | 22.17 (4.51) | 14.80 (2.45) |
| Rmean | 10.1 (94.2) | 6.9 (45.9) | 9.0 (96.2) |
| Rsym | 9.3 (86.3) | 6.3 (42.3) | 8.3 (89.1) |
| CC1/2 | 0.999 (0.810) | 0.999 (0.942) | 0.999 (0.90) |
| refinement | |||
| Rwork | 17.9 | 17.2 | 20.5 |
| Rfree | 20.2 | 18.8 | 24.3 |
| number of atoms | |||
| macromolecules | 8938 | 8985 | 8634 |
| ligands | 76 | 40 | 15 |
| solvent | 1008 | 203 | |
| RMSD values from ideal | |||
| bonds | 0.009 | 0.009 | 0.007 |
| angles | 1.39 | 1.43 | 1.25 |
| Ramachandran (%) | |||
| favored | 96.88 | 97.23 | 96.56 |
| allowed | 3.12 | 2.77 | 3.44 |
| outliers | 0.00 | 0.00 | 0.00 |
| rotamer outliers (%) | 1.13 | 0.82 | 0.76 |
| clashscore | 1.42 | 1.80 | 2.19 |
a
Values in parentheses are for the highest-resolution shell. RMSD, root-mean-square deviation.