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

a

Highest resolution shell in parentheses.

b

B-values for protein, solvent, and ligand are listed in parentheses.

ESU  =  Estimated Standard Uncertainty in atomic coordinates.

Rmerge = ΣhklΣi|Ii(hkl)-|/ΣhklΣiIi(hkl).

Rmeas (redundancy-independent Rmerge)  = Σhkl[Nhkl/(Nhkl-1)]1/2Σi|Ii(hkl)-|/ΣhklΣiIi(hkl).

Rpim (precision-indicating Rmerge) = Σhkl[1/(Nhkl-1)]1/2Σi|Ii(hkl)-|/ΣhklΣiIi(hkl).

Rcryst  =  Σhkl||Fobs|-|Fcalc||/Σhkl|Fobs| where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively.

Rfree  =  as for Rcryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.