TABLE 1.
Crystallographic data and refinement statistics
Numbers in parentheses indicate the range of the highest resolution bin and statistics for data in this resolution bin. NSLS, Brookhaven National Synchrotron Light Source.
| Complex | NS3h-ADP·AlF4− |
|---|---|
| PDB ID | 5E4F |
| Data collection | |
| Source | NSLS X26C |
| Wavelength (Å) | 1.0809 |
| Resolution (Å) | 50-2.1 (2.18-2.1) |
| Space group | P21 |
| Unit cell | |
| a, b, c (Å) | 95.5, 46.1, 109.1 |
| α, β, γ (°) | 90, 104, 90 |
| Observations | 262,634 (16582) |
| Unique reflections | 53,280 (5056) |
| Redundancy | 4.9 (3.1) |
| Completeness (%) | 98.1 (94.9) |
| Mean I/σI | 17.3 (5.6) |
| Rmerge on Ia | 0.05 (0.23) |
| Cut-off criteria I/σI | −0.5 |
| Refinement statistics | |
| Resolution limits (Å) | 50-2.1 (2.23-2.1) |
| Number of reflections | 51,003 (7,087) |
| Completeness (%) | 93.7 (83.5) |
| Cut-off criteria I/σI | 0 |
| Number of atoms | |
| Protein | 6,505 |
| Ligand | 66 |
| Solvent | 498 |
| Rcrystb | 0.214 (0.254) |
| Rfree (5% of data) | 0.252 (0.306) |
| Bonds (Å)/angles (°)c | 0.006/1.2 |
| Mean B value (Å2) | 25.6 |
| Complex A | 19.5 |
| Complex B | 31.0 |
| Coordinate error (Å)d | 0.26 |
a Rmerge = ΣhklΣi|I(hkl)i − 〈I(hkl)〉|/ΣhklΣi〈I(hkl)i〉.
b Rcryst = Σhkl|Fo(hkl) − Fc(hkl)|/Σhkl|Fo(hkl)|, where Fo and Fc are the observed and calculated structure factors, respectively.
c Values indicate root mean square deviations in bond lengths and bond angles.
d Estimated coordinate error from cross-validated Luzzati Plot.