Table 1. Crystal data and diffraction data collection and refinement statistics.
The data in parentheses refer to the highest-resolution shell.
| NA2009wt/compound 3 | NA2009wt/compound 1 | |
|---|---|---|
| PDB code | 6G01 | 6G02 |
| Data collection statistics | ||
| Space group | C2221 | P4 |
| Cell parameters (Å; °) | 118.88, 137.64, 118.81; 90, 90, 90 | 114.89, 114.89, 63.93; 90, 90, 90 |
| Number of molecules in AU | 2 | 2 |
| Wavelength (Å) | 0.9184 | 0.9184 |
| Resolution (Å) | 44.89–1.61 (1.71–1.61) | 42.72–1.86 (1.97–1.86) |
| Number of unique reflections | 121 339 (19 127) | 70 090 (11 223) |
| Redundancy | 3.12 (2.79) | 3.75 (3.58) |
| Completeness (%) | 98.2 (96.4) | 99.8 (99.6) |
| Rmeas1 | 0.095 (0.645) | 0.136 (0.738) |
| Average I/σ(I) | 10.29 (1.88) | 9.24 (1.86) |
| CC1/2 (%) | 99.7 (75.8) | 99.4 (61.4) |
| Wilson B (Å2) | 22.3 | 24.1 |
| Refinement statistics | ||
| Resolution range (Å) | 44.89–1.61 (1.656–1.614) | 42.71–1.84 (1.891–1.84) |
| No. of reflections in working set | 119 520 (8443) | 70 147 (5127) |
| No. of reflections in test set | 1821 (129) | 1799 (131) |
| R value (%)2 | 17.8 (31.7) | 15.3 (27.9) |
| Rfree value (%)3 | 20.5 (30.3) | 19.7 (28.9) |
| RMSD bond length (Å) | 0.014 | 0.015 |
| RMSD angle (°) | 1.637 | 1.670 |
| Number of atoms in AU | 7153 | 6995 |
| Number of protein atoms in AU | 6056 | 6006 |
| Number of water molecules in AU | 825 | 809 |
| Mean B-value protein/waters/compounds (Å2) | 17.7/28.7/14.8 | 20.0/31.0/22.6 |
| Ramachandran plot statistics4 | ||
| Residues in favored regions (%) | 96.4 | 96.1 |
| Residues in allowed regions (%) | 3.6 | 3.9 |
1
Rmeas = Σhkl(n/(n − 1))1/2ΣiIin(hkl) − 〈I(hkl)〉|/ΣhklΣi·Ii(hkl), where the Ii(hkl) is an individual intensity of the ith observation of reflection hkl and 〈I(hkl)〉 is the average intensity of reflection hkl with summation over all data.
2
R-value = ||Fo| − |Fc||/|Fo|, where Fo and Fc are the observed and calculated structure factors, respectively.
3
Rfree is equivalent to R-value, but is calculated for 5% of the reflections chosen at random and omitted from the refinement process [38].
4
As determined by Molprobity [39].