TABLE 1.
Data collection and refinement statistics
Values in parenthesis correspond to the high resolution shell.
| Au derivative | Native Form I | Native Form II | |
|---|---|---|---|
| Data collection | |||
| Source | ESRF | ESRF | Diamond Light Source |
| Beamline | ID14–1 | ID-29 | I02 |
| Wavelength (Å) | 0.9334 | 1.0032 | 0.9795 |
| Space group | P21212 | P21212 | P212121 |
| Cell dimensions a, b, c (Å) | 34.14, 72.88, 73.25 | 34.64, 72.73, 73.20 | 34.21, 72.79, 145.57 |
| Resolution (Å) | 2.54 (2.58-2.54) | 1.9 (2.00-1.90) | 1.65 (1.74-1.65) |
| Rmerge | 0.073 (0.149) | 0.137 (0.658) | 0.082 (0.436) |
| I/σI | 47.9 (21.9) | 10.0 (3.6) | 9.4 (2.7) |
| Completeness (%) | 100 (100) | 99.3 (99.9) | 99.6 (99.2) |
| Redundancy | 8.8 (8.4) | 6.0 (6.2) | 4.5 (4.5) |
| Refinement | |||
| No. of unique reflections | 6461 | 14,286 | 44,662 |
| Rwork/Rfree | 19.8/26.3 | 19.4/24.6 | 14.15/20.48 |
| Protein residues | 176 | 174 | 354 |
| Residues modeled | 11-186 | 13-186 | A, 11-186; B, 11-187 |
| Ligand/ion | 4 | 2 | 9 |
| Water | 49 | 102 | 353 |
| B-factors (Å2) | |||
| Protein | 21.5 | 27.9 | 20.8 |
| Ligand/ion | 32.2 | 23.0 | 22.8 |
| Water | 24.5 | 37.8 | 37.4 |
| r.m.s. deviations | |||
| Bond lengths (Å) | 0.016 | 0.019 | 0.021 |
| Bond angles (degrees) | 1.355 | 1.956 | 1.620 |
| Ramachadran plot (%) | |||
| Preferred regions | 97.70 | 98.81 | 97.89 |
| Allowed regions | 2.3 | 1.19 | 2.11 |
| Outliers | 0 | 0 | 0 |
| Protein Data Bank codes | 4AC6 | 4AF5 | 4ACI |