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We used an ensemble of crystallographic structures (resolution better than 1.5 Å resolution) for which half-maximal inhibitory concentration (IC50) data is available.
Nonetheless, so far these compounds have only led to crystals unsuitable for structure resolution.
Best hit was chosen based on an evaluation of score and structure resolution (VAR2CSA domaindomain, PDB ID: 3bqk) [26].
An enzyme entry was selected if i its PDB structure resolution is better than 2.5 and ii it was taken from the literature.
All are high resolution structures (resolution 1.7 to 2.2 Å) and show different water permeabilities [ 96].
The distribution of GLAS versus structure resolution is shown in Figure S1 of the Supporting Information.
This study is conducted with the aims of improving crystal packing and structure resolution.
OPM was used to identify reference structures (resolution <3.0 Å) to generate membrane protein models.
The selection of the representative from each cluster is based on combination of sequence length, structure resolution and deposit date.
It has a resolution comparable to the ductal structure resolution of a mammary whole mount and the cellular resolution of mammary histology.
The quality of 3D structure (resolution of the template structure) and the alignment between template and target sequences are crucial for the model quality.
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