Table 2. Crystallographic data and refinement statistics for hHABD18–178 .
Values in parentheses are for the highest resolution shell.
| Monoclinic form | Hexagonal form | |
|---|---|---|
| PDB code | 4pz3 | 4pz4 |
| Data collection and processing | ||
| Diffraction source | APS 17-ID-B | APS 23-ID-D |
| Space group | C121 | P6122 |
| a, b, c (Å) | 72.50, 60.29, 75.13 | 70.27, 70.27, 286.46 |
| α, β, γ (°) | 90, 113.40, 90 | 90, 90, 120 |
| Resolution range (Å) | 44.67–1.08 (1.14–1.08) | 286.46–1.598 (1.604–1.598) |
| Total No. of reflections | 376553 (34299) | 720488 (5519) |
| No. of unique reflections | 122395 (15623) | 56356 (455) |
| Completeness (%) | 97.3 (85.5) | 99.3 (80.4) |
| Multiplicity | 3.1 (2.2) | 12.8 (12.1) |
| 〈I/σ(I)〉 | 21.2 (6.7) | 26.4 (5.3) |
| R merge | 0.031 (0.154) | 0.063 (0.490) |
| R r.i.m. † | 0.038 (0.208) | 0.066 (0.544) |
| Wilson B factor (Å2) | 12 | 28 |
| Structure solution and refinement | ||
| Resolution range (Å) | 68.96–1.08 (1.11–1.08) | 60.860–1.600 (1.640–1.598) |
| No. of reflections, working set | 116222 (6803) | 53422 (3738) |
| No. of reflections, test set | 6171 (339) | 2864 (180) |
| Final R cryst | 0.166 (0.187) | 0.197 (0.260) |
| Final R free | 0.177 (0.190) | 0.229 (0.284) |
| Cruickshank DPI (Å) | 0.03 | 0.08 |
| No. of non-H atoms | 2596 | 2772 |
| No. of solvent waters | 372 | 199 |
| R.m.s. deviations | ||
| Bonds (Å) | 0.012 | 0.013 |
| Angles (°) | 1.5 | 1.4 |
| Average B factor (Å2) | 11.6 | 18.4 |
| Ramachandran plot | ||
| Most favored (%) | 94.0 | 95.8 |
| Allowed (%) | 5.2 | 3.8 |
| Outliers | 2‡ | 1§ |
†
Estimated R r.i.m. = R merge[N/(N − 1)]1/2, where N is the data multiplicity.
‡
Glu126 of both chains A and B.
§
Tyr114 of chain B.