Table 2.
Properties of the crystals, diffraction data, and refinement statistics
| Crystal properties and diffraction data | |||
| Structure | DxnB2 | DxnB2 S105A | S105A:3 Cl-HOPDA |
| PDB ID | 4LXG | 4LYD | 4LXH |
| Resolution rangea (Å) | 36.5 – 2.2 | 57.4 – 2.2 | 57.6 – 2.0 |
| Space Group | P6522 | P6522 | P6522 |
| Cell Dimensions (Å) | a = b = 67.0, c = 327.7 |
a = b = 66.3, c = 331.6 |
a = b = 66.6, c = 338.2 |
| Unique reflections | 21 400 | 21 860 | 28 184 |
| Multiplicitya | 9.9 (9.6) | 11.5 (6.9) | 7.2 (6.5) |
| Completenessa (%) | 99.5 (98.3) | 93.5 (54.3) | 98.6 (90.8) |
| Rsymma(%) | 9.8 (32.2) | 7.8 (52.7) | 9.0 (50.0) |
| Meana I/σ2 | 21.0 (6.6) | 29.1 (2.0) | 10.8 (1.9) |
|
| |||
| Refinement | |||
|
| |||
| Rfactor/Rfree | 0.20 / 0.23 | 0.21 / 0.26 | 0.21 / 0.26 |
| Model content (atoms) | |||
| Non-hydrogen atoms | 2185 | 2115 | 2220 |
| Protein | 2095 | 2053 | 2114 |
| Precipitant/HOPDAb | 10 / 0 | 0 / 0 | 1 / 17 |
| Water oxygens | 80 | 62 | 88 |
| Average Bfactors (Å2) | |||
| all atoms | 52.9 | 48.0 | 49.5 |
| protein | 52.9 | 48 | 49.1 |
| ligands/HOPDAb | 59.5 / NA | NA / NA | 57.9 / 81.5 (0.8) |
| waters | 50.9 | 46.5 | 52.9 |
| rmsdc bond lengths (Å) | 0.006 | 0.010 | 0.023 |
| rmsdc bond angles (degrees) | 1.0 | 1.5 | 1.8 |
a
Values for highest resolution bin in parentheses
b
Each ligand was modeled at full occupancy unless otherwise stated in parentheses; one molecule of sulfate = 5 atoms, HOPDA = 16 atoms + substituent atoms
c
rmsd is the root-mean-square deviation from restraint targets.