SOLVE has even better MAD phasing! SOLVE now re-refines
scattering factors using the final heavy atom parameters, improving the
final phases. In combination with version
1.04 or later of resolve, the final maps are greatly improved over
version 1.17.
Must faster search for solutions:
SOLVE now follows only the very best solution by default, greatly speeding
up the search in most cases.
SOLVE versions starting with 1.16 fix a serious bug that was present in
versions 1.10 to 1.15. This bug was that upon conversion from SOLVE's asymmetric
unit to the CCP4 asymmetric unit (done in routine "SOLVE" for all data,
whether mtz input or not) the phase of FA relative to Fp was not swapped
when the asymmetric unit changed. This affects the difference Fouriers
calculated by SOLVE for space groups where the CCP4 and SOLVE asymmetric
units for reflections are not the same.
SOLVE version 1.17 fixes some array dimensioning errors in versions up
to 1.16 that can cause it to hang when finding very large numbers (50 or
so) sites.
Solve version 1.17 sets the default of "resolution_steps" to 1 (it was
3 in previous versions). This improves MIR results for polar space groups
but could slow down Solve in some cases.
Solve version 1.18 had a minor bug in the way it dealt with SAD phasing,
always substituting in the default f-doubleprime values for the heavy atoms
from the tables, and including non-zero atomic scattering factors. Version
1.19 allows the user to input f-doubleprime (with fprprv_mad) and sets
the form factors other than f-doubleprime to zero. This creates the appropriate
scattering factors for a pseudo-derivative that is just like a native but
has anomalous differences. This pseudo-derivative is used for phasing with
the observed anomalous differences.
Solve version 1.18 had a dimension error preventing the use of more than
5 derivatives; this is fixed in 1.19.
Solve version 2.00 fixes a bug in previous versions of combine_all_data
where the number of wavelengths was not read in correctly for the second
dataset.
Solve version 2.00 has scattering factors for Br
Solve version 2.00 fixes bug which prevented solving SAD datasets in space
group P1.
Solve version 2.00 restores compatibility with new d*trek format.