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Fix resolution field in mmcif_parsing #420

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merged 1 commit into from Mar 28, 2024
Merged

Fix resolution field in mmcif_parsing #420

merged 1 commit into from Mar 28, 2024

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ljarosch
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Without the break statement this function will fall back to setting the resolution to _reflns.d_resolution_high for most structures, which reflects the resolution limit in the raw data and not the final structure (see https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.d_resolution_high.html and https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html).

See google-deepmind/alphafold#915 google-deepmind/alphafold#916

Without the break statement this function will fall back to setting the resolution to _reflns.d_resolution_high for most structures, which reflects the resolution limit in the raw data and not the final structure (see https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_reflns.d_resolution_high.html and https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v50.dic/Items/_refine.ls_d_res_high.html).
@ljarosch ljarosch requested a review from jnwei March 21, 2024 03:10
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LGTM

@ljarosch ljarosch merged commit 80c85b5 into main Mar 28, 2024
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@ljarosch ljarosch deleted the resolution-fix branch March 28, 2024 18:37
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2 participants