Table 1 Data collection and refinement statistics
From: Inhibition of chitin deacetylases to attenuate plant fungal diseases
VdPDA1 apo# | Pst_13661 apo | Pst_13661- BHA | Pst_13661-compound 2 | Pst_13661-compound 3 | |
|---|---|---|---|---|---|
Data collection | |||||
Space group | P21212 | P212121 | P212121 | P212121 | P212121 |
Cell dimensions | |||||
a, b, c (Å) | 138.617, 125.899, 127.007 | 39.669, 65.727, 105.362 | 39.786, 65.420, 106.031 | 39.859, 65.528, 105.966 | 39.754, 65.693, 106.806 |
α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 |
Resolution (Å) | 2.64–50.00 (2.64–2.70)* | 1.96–50.00 (1.96–1.99) | 1.61–50.00 (1.61–1.64) | 1.61–50.00 (1.61–1.64) | 1.93–50.00 (1.93–1.96) |
Rmerge | 0.144 (0.520) | 0.147 (0.413) | 0.134 (0.421) | 0.140 (0.442) | 0.173 (0.497) |
I/σI | 14.7 (4.3) | 11.1 (3.1) | 16.8 (5.0) | 12.3 (3.8) | 10.0 (3.2) |
Completeness (%) | 100 (100) | 99.3 (90.1) | 99.2 (95.2) | 97.8 (91.1) | 99.9 (100.0) |
Redundancy | 13.2 (13.1) | 11.2 (7.4) | 13.0 (12.1) | 13.1 (11.1) | 12.4 (9.6) |
Refinement | |||||
Resolution (Å) | 2.64–35.13 | 1.96–32.86 | 1.61–25 | 1.61–20.91 | 1.93–22.17 |
No. reflections | 65535 | 20309 | 36370 | 35667 | 21675 |
Rwork/Rfree | 0.1924/0.2270 | 0.1947/0.2246 | 0.1646/0.1866 | 0.1573/0.1800 | 0.1729/0.1930 |
No. atoms | |||||
Protein | 8545 | 1794 | 1794 | 1807 | 1800 |
Ligand/ion | 5 | 1 | 11 | 25 | 15 |
Water | 647 | 167 | 298 | 360 | 284 |
B–factors | |||||
Protein | 24.77 | 27.67 | 16.54 | 13.72 | 13.87 |
Ligand/ion | 51.00 | 67.21 | 25.98 | 37.78 | 38.91 |
Water | 28.78 | 36.53 | 33.12 | 31.89 | 27.28 |
R.m.s. deviations | |||||
Bond lengths (Å) | 0.008 | 0.010 | 0.007 | 0.006 | 0.013 |
Bond angles (°) | 0.99 | 0.96 | 0.92 | 0.90 | 1.11 |
