Update model_map_generation authored by Arjen Jakobi's avatar Arjen Jakobi
#### Model map generation from a PDB coordinate model
Producing locally contrast-optimized maps using LocScale requires a reference model map that accurately reflects the variation in resolution and contrast expressed in atomic B-factors. We therefore highly recommend to first perform coordinate and ADP refinement against a globally sharpened and (locally) filtered map as described in our bioRxiv preprint [1].
Producing locally contrast-optimized maps using LocScale requires a reference model map that accurately reflects the variation in resolution expressed in atomic B-factors. We therefore recommend to first perform coordinate and ADP refinement against a globally sharpened and (locally) filtered map as described the bioRxiv preprint [1].
The model map can be generated by any procedure that computes the model map from B-factor weighted structure factors using electron scattering atomic form factors. We here provide a recommended procedure to generate the model map and check consistency with the experimental data using the provided [```prepare_locscale_input.py```](prepare_locscale_input.py) script.
The model map can be generated by any procedure that computes the model map from B-factor weighted structure factors using electron scattering atomic form factors. We here provide a recommended procedure to generate the model map and to check consistency with the experimental data using the provided [```prepare_locscale_input.py```](prepare_locscale_input.py) script.
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In the following the procedure is illustrated for TRPV1 channel [2] from the EMDB Model Challenge [3]. All required files can be found [here](http://emsearch.rutgers.edu/atlas/5778_downloads.html).
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By default structure factors from the model are computed up to the theoretical sampling maximum at Nyquist frequency. This is the preferred procedure for sharpening using LocScale. A different resolution cut-off for computation of the reference map can be supplied using the ```-dmin``` flag, e.g.
By default structure factors from the model are computed up to the theoretical sampling maximum at Nyquist frequency. A different resolution cut-off for computation of the reference map can be supplied using the ```-dmin``` flag, e.g.
```
phenix.python prepare_locscale_input.py -mc pdb3j5p.pdb -em emd_5778_full.map -ma emd_5778_mask.map -dmin 4.0
```
Please be aware that CCTBX currently only supports parameterized electron scattering factors for neutral atoms. To take into account charged atoms please consult reference [4] and modify the tabulated electron scattering table accordingly.
Please be aware that CCTBX currently only supports electron scattering factors parameterized for neutral atoms. To take into account atomic charges please consult reference [4] and modify the tabulated electron scattering table accordingly.
See [```prepare_locscale_input.py```](prepare_locscale_input) script for further options.
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