Data collection, phasing and refinement statistics (PDB ID 3pxp).

a<p>Highest resolution shell in parentheses.</p>b<p>B-values for protein, solvent, and ligand are listed in parentheses.</p><p>ESU  =  Estimated Standard Uncertainty in atomic coordinates.</p><p>R<sub>merge</sub> = Σ<sub>hkl</sub>Σ<sub>i</sub>|I<sub>i</sub>(hkl)-|/Σ<sub>hkl</sub>Σ<sub>i</sub>I<sub>i</sub>(hkl).</p><p>R<sub>meas</sub> (redundancy-independent R<sub>merge</sub>)  = Σ<sub>hkl</sub>[N<sub>hkl</sub>/(N<sub>hkl</sub>-1)]<sup>1/2</sup>Σ<sub>i</sub>|I<sub>i</sub>(hkl)-|/Σ<sub>hkl</sub>Σ<sub>i</sub>I<sub>i</sub>(hkl).</p><p>R<sub>pim</sub> (precision-indicating R<sub>merge</sub>) = Σ<sub>hkl</sub>[1/(N<sub>hkl</sub>-1)]<sup>1/2</sup>Σ<sub>i</sub>|I<sub>i</sub>(hkl)-|/Σ<sub>hkl</sub>Σ<sub>i</sub>I<sub>i</sub>(hkl).</p><p>R<sub>cryst</sub>  =  Σ<sub>hkl</sub>||F<sub>obs</sub>|-|F<sub>calc</sub>||/Σ<sub>hkl</sub>|F<sub>obs</sub>| where F<sub>calc</sub> and F<sub>obs</sub> are the calculated and observed structure factor amplitudes, respectively.</p><p>R<sub>free</sub>  =  as for R<sub>cryst</sub>, but for 5.0% of the total reflections chosen at random and omitted from refinement.</p>