From: Crystal structure of Escherichia coli protein ybgI, a toroidal structure with a dinuclear metal site
 | ybgI native | ybgI SeMet | ||
---|---|---|---|---|
diffraction data | Â | Â | Â | Â |
space group | P3 | P3 | ||
cell (a,b,c) (Ã…) | 156.7,156.7,57.6 | 154.7,154.7,57.5 | ||
resolution (Ã…) | 2.2 | 2.2 | ||
wavelength (Ã…) | 0.9795 | 0.9793 | 0.9795 | 0.9780 |
no. measured intensities | 303,926 | 298,729 | 298,987 | 297,849 |
no. unique reflection | 80,094 | 77,951 | 77,981 | 77,584 |
mean redundancy | 5 | 2 | 2 | 2 |
R merge (all/high res.) | 0.096/0.237 | 0.056/0.199 | 0.060/0.216 | 0.053/0.190 |
completeness (all/high res.) | 99.8/99.6 | 97.7/86.7 | 97.6/86.3 | 97.8/88.8 |
I/s average (all/high res.) | 14.1/2.8 | 24.3/3.8 | 23.7/3.5 | 25.6/4.2 |
Refinement | Â | Â | Â | Â |
resolution limits used (Ã…) | 20.0-2.2 | 20.0-2.2 | ||
R-factor (95% data) | 0.213 | 0.213 | ||
Rfree (5% data) | 0.252 | 0.260 | ||
amino acid residues/atoms | 1482/11382 | 1482/11382 | ||
non-protein atoms | 11 Mg ions | 12 Fe ions | ||
no. of water molecules | 576 | 637 | ||
bond length rms deviation (Ã…) | 0.026 | 0.025 | ||
angle rms deviation (°) | 2.2 | 2.4 | ||
average B (main/side chain) (Ã…2) | 15.3/16.5 | 18.3/19.1 | ||
average B water (Ã…2) | 20.4 | 24.4 |