Table 1. Data collection and refinement statistics.
| Structure and PDB ID | hNaa60(1-242)/Ac-CoA 5HGZ | hNaa60(1-199)/CoA 5HH0 | hNaa60(1-199)F34A/CoA 5HH1 |
|---|---|---|---|
| Data collection* | |||
| Space group | P212121 | P21212 | P21212 |
| Cell dimensions | |||
| a, b, c (Å) | 53.3, 57.4, 68.8 | 67.8, 73.8, 43.2 | 66.7, 74.0, 43.5 |
| α,β,γ (°) | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 50–1.38 (1.42–1.38) | 50–1.60 (1.66–1.60) | 50–1.80 (1.86–1.80) |
| Rp.i.m.(%)** | 3.0 (34.4) | 2.1 (32.5) | 2.6 (47.8) |
| I/σ | 21.5 (2.0) | 31.8 (2.0) | 28.0 (2.4) |
| Completeness (%) | 99.8 (99.1) | 99.6 (98.5) | 99.9 (99.7) |
| Redundancy | 6.9 (5.0) | 6.9 (6.2) | 6.3 (5.9) |
| Refinement | |||
| Resolution (Å) | 25.81–1.38 | 33.55–1.60 | 43.52–1.80 |
| No. reflections | 43660 | 28588 | 20490 |
| Rwork/Rfree | 0.182/0.192 | 0.181/0.184 | 0.189/0.209 |
| No. atoms | |||
| Protein | 1717 | 1576 | 1566 |
| Ligand/ion | 116 | 96 | 96 |
| Water | 289 | 258 | 168 |
| B-factors | |||
| Protein | 23.8 | 32.0 | 37.4 |
| Ligand/ion | 22.2 | 34.6 | 43.7 |
| Water | 35.1 | 46.4 | 49.1 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.018 | 0.017 | 0.015 |
| Bond angles (°) | 1.529 | 1.651 | 1.581 |
| Ramachandran Plot | |||
| Favoured region | 98.98% | 98.93% | 98.96% |
| Allowed region | 1.02% | 1.07% | 1.04% |
| Outliers | 0.00% | 0.00% | 0.00% |
*Values in parentheses are for highest-resolution shell. One crystal was used for each data set.
**Rp.i.m., a redundancy-independent R factor was used to evaluate the diffraction data quality as was proposed by Evans38.