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