TABLE 2.
Data collection and refinement statistics for Set 1 NpG structures
| Data collection | GpG | ApG | TpG |
|---|---|---|---|
| Radiation source | APS-24-IDE | APS-24-IDE | APS-24-IDE |
| Resolution (Å) | 50-1.60 | 50-1.90 | 50-1.77 |
| Unique reflections | 58,218 | 34,913 | 43,744 |
| Completeness (%)a | 99.9 (100.0) | 97.4 (97.8) | 99.6 (99.2) |
| Redundancya | 4.6 (4.8) | 4.5 (4.4) | 4.6 (4.3) |
| Rmergea,b | 0.053 (0.561) | 0.053 (0.226) | 0.059 (0.572) |
| I/Σa | 29.5 (2.4) | 38.7 (6.7) | 32.9 (2.9) |
| Space group | P212121 | P212121 | P212121 |
| Unit cell dimensions | a + 45.31 | a + 45.31 | a + 45.24 |
| b + 93.86 | b + 94.64 | b + 94.62 | |
| c + 104.01 | c + 103.26 | c + 103.11 | |
| Refinement and model | |||
| Resolution (Å) | 32.7-1.60 | 32.7-1.90 | 32.7-1.77 |
| Rworka,c (%) | 19.3 (23.3) | 18.3 (16.9) | 17.9 (20.5) |
| Rfreea,c (%) | 20.5 (12.7) | 19.9 (17.7) | 19.4 (17.2) |
| Mean B-factors | |||
| Protein | 24.83 | 26.61 | 24.45 |
| Water | 40.62 | 38.73 | 39.01 |
| Root mean square deviation from ideality | |||
| Bond lengths (Å) | 0.005 | 0.007 | 0.007 |
| Bond angles (°) | 1.268 | 1.309 | 1.331 |
| Ramachandran plotd (%) | |||
| Most favored | 94.4 | 94.4 | 93.0 |
| Additionally allowed | 5.2 | 5.2 | 6.6 |
| Generously allowed | 0.5 | 0.5 | 0.5 |
| PDB ID | 3U6P | 3U6O | 3U6S |
a Values in parentheses refer to the highest resolution shell.
b Rmerge + Σ|I − 〈I〉|/Σ〈I〉; where I is the observed intensity.
c Rwork + Σ|Fo − Fc|/Σ|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated based on 5% data randomly selected and omitted throughout structure refinement (50).
d Values were calculated using PROCHECK (34).