TABLE 1.
Data collection and refinement statistics
| hSNX11-142C | hSNX11-170C | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 53.48, 38.74, 73.46 | 40.12, 62.40, 66.06 |
| α, β, γ | 90.00°, 101.13°, 90.00° | 90.00°, 90.00°, 90.00° |
| Resolution (Å) | 34.12-1.78 (1.87-1.78)a | 34.29-1.60 (1.69-1.60) |
| Total observations | 145,434 (21,005) | 94,444 (13,827) |
| Unique reflections | 27,836 (3973) | 22,474 (3254) |
| Rsym or Rmergeb | 0.064 (0.132) | 0.123 (0.521) |
| I/σ | 17.6 (9.8) | 7.2 (2.8) |
| Completeness (%) | 97.4 (96.3) | 99.7 (99.8) |
| Redundancy | 5.2 (5.3) | 4.2 (4.2) |
| Wilson B-factor | 16.8 | 20.5 |
| Refinement | ||
| Resolution (Å) | 34.12-1.78 | 34.29-1.60 |
| No. of reflections | 26,427 | 21,180 |
| Rworkc/Rfreed (%) | 18.67/22.13 | 18.60/23.74 |
| No. of atoms | ||
| Protein | 2146 | 1266 |
| Ligand/ion | 78 | 7 |
| Water | 247 | 158 |
| B-factors | ||
| Protein | 17.83 | 22.88 |
| Ligand/ion | 37.61 | 48.26 |
| Water | 27.99 | 35.28 |
| r.m.s.d.e | ||
| Bond lengths (Å) | 0.013 | 0.015 |
| Bond angles | 1.73° | 1.75° |
| Ramachandran plotf | ||
| Most favored (%) | 100 | 100 |
a The values in parentheses refer to statistics in the highest bin.
b Rmerge = ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) is the intensity of an observation and 〈I(hkl)〉 is the mean value for its unique reflection. Summations are over all reflections.
c Rwork = Σh|Fo(h) − Fc(h)|/ΣhFo(h), where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
d Rfree was calculated with 5% of the data excluded from the refinement.
e Root mean square deviation from ideal values.
f Categories were defined by MolProbity.