ExamplesV50

Introduction

A list of example files for discussion of extensions to v50.

Global Phasing examples

These are the result of running autoPROC for data-processing, followed by BUSTER for refinement and a final step (to combine the information from data-processing and model refinement).

20201215

See also here. Running (for 5E73: RCSB, PDBe, PDBj).

process -I Images -d process.01

refine  -RB -autoncs -sim_swap_equiv -p 5e73.pdb -m process.01/truncate-unique.mtz          -l UO1.grade.cif -d refine-iso.01
refine  -RB -autoncs -sim_swap_equiv -p 5e73.pdb -m process.01/staraniso_alldata-unique.mtz -l UO1.grade.cif -d refine-aniso.01

( cd refine-iso.01   && aB_deposition_combine -aP ../process.01 )
( cd refine-aniso.01 && aB_deposition_combine -aP ../process.01 )

• Isotropic (traditional) analysis:
• Anisotropic (STARANISO) analysis:

20210210

See also here. Running (for 5CYZ: RCSB, PDBe, PDBj) autoPROC and BUSTER - followed by a combination/transfer step (aB_deposition_combine tool) to create combined model and reflection PDBx/mmCIF files. The reflection PDBx/mmCIF file then contains multiple data blocks

 Datablock                                Description
 ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------
 BUSTER                                 : data as used in refinement and resulting electron density maps.
 BUSTER_map_aniso-fill                  : 2mFo-DFc map coefficients complemented for missing data (as defined by SA_flag from STARANISO).
 BUSTER_map_iso-fill                    : 2mFo-DFc map coefficients complemented for missing data (within full resolution range).
 1_staraniso                            : merged and scaled data post-processed by STARANISO for conversion from intensities to structure factor amplitudes and anomalous data.
 1_scaled_merged_intensities_AIMLESS    : merged and scaled data from AIMLESS without any post-processing and/or data cut-off.
 1_scaled_unmerged_intensities_AIMLESS  : unmerged and scaled data from AIMLESS without any post-processing and/or data cut-off