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→none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT
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If you tell XDS that you do not to know the spacegroup (SPACE_GROUP_NUMBER= 0), then [[IDXREF]] takes all observed reflections into account. By design, the spacegroup decision is then postponed until the CORRECT step, or rather to a run of [[pointless]] after CORRECT, and it may be not vital to closely inspect IDXREF.LP, because CORRECT.LP has basically the same information, plus more. | If you tell XDS that you do not to know the spacegroup (SPACE_GROUP_NUMBER= 0), then [[IDXREF]] takes all observed reflections into account. By design, the spacegroup decision is then postponed until the CORRECT step, or rather to a run of [[pointless]] after CORRECT, and it may be not vital to closely inspect IDXREF.LP, because CORRECT.LP has basically the same information, plus more. | ||
== none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT == | === none of the lattices in IDXREF.LP (except aP) has a good QUALITY OF FIT === | ||
It is a good idea to use many frames, e.g. the first half of the DATA_RANGE, as does the [[generate_XDS.INP]] script, for the COLSPOT and IDXREF steps. | It is a good idea to use many frames, e.g. the first half of the DATA_RANGE, as does the [[generate_XDS.INP]] script, for the COLSPOT and IDXREF steps. | ||