Crystallographic statistics.

a<p>Values in parentheses refer to the highest resolution shell (1.84−1.75 Å).</p>b<p><i>R_merge</i> = ∑<i>_hkl∑_i|</i>I<i>_i</i>(<i>hkl</i>)−hkl)><i>|/</i>∑<i>_hkl∑_i</i> I<i>_i</i>(<i>hkl</i>); where I<i>_i</i>(<i>hkl</i>) is the intensity of the <i>i</i>th measurement of reflection <i>hkl</i> and hkl)> is the mean value of I<i>_i</i>(<i>hkl</i>) for all <i>i</i> measurements.</p>c<p><i>R_cryst</i> = ∑<i>_hkl</i>||<i>F_o</i>|−|<i>F_c</i>||/∑|<i>F_o</i>|, where <i>F_o</i> is the observed structure factor and <i>F_c</i> is the calculated structure factor.</p>d<p><i>R_free</i> is the same as <i>R_cryst</i> except calculated with a subset, 5%, of data that are excluded from refinement calculations.