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[ccp4bb]: SHLEX97 Q !
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Though this is neither a CCP4 related question nor a protein
crystallography Q, I hope the small molecule crystallographer's who have
used SHELX can help me out.
When refining the hydrogen atoms in the form of a 'riding' model, how good
(or) reliable is the standard deviation values.. particularly for bond
lengths (involivng hydrogens.. like C-H or N-H or O-H bonds) or the
e.s.d.'s for bond angles, involving hydrogen atoms.. say N-H-O or C-H-O
I find that the SHELEX-93 gives a e.s.d. value for bond angles that
involve hydrogen atoms, whereas SHELX-97 don't give any!!
Hope I could convey my question properly??
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