[ccp4bb] bug in pdbset?

Dear developers, trying to get some test coordinate sets with pdbset (suse linux 10.1,ccp4-6.0.2,PDBSET version 6.0: 17/10/06) the option rotate polar does not give the correct values. May be that is due to the special case of coordinates positioned at a circle around the z-axis (see attachements)

[ccp4bb] Protein crystallographer position available at MDC-Berlin

Protein crystallographer The crystallography group at the Max-Delbrück Center for Molecular Medicine Berlin-Buch is recruiting a protein crystallographer at the postdoctoral level. The position is available for three years with the possibility of extension. It is open immediately; applications

[ccp4bb] Eden & SUSE linux libfftw.so.2

Dear all, trying to install electron density calculation program eden-5.3-1.2.el4.mok.i386.rpm under SUSE linux 9.3-10.1 the libfftw.so.2 is missing. Does anybody know which provider is so equivalent to SUSE that the programs can be mixed (fftw2 from REDHAT, MANDRAKE, ...)? Many thanks, Jürgen

[ccp4bb] Correct H-bond length in CYS.cif ?

Dear all, using refmac5 to provide H-atoms for a protein structure the distance between CYS-CG and HG is defined to 1.34 Ang. in CYS.cif. That distance has been mentioned by a non-CCP4 program by * Poor covalent bond length of 1.33954 for hydrogen atom In an other library-file CSH.cif the sa

[ccp4bb] Posting again: Is the H-bond length in CYS.cif library correct?

Dear all, using refmac5 to provide H-atoms for a known protein structure the distance between CYS-CG and HG is defined to 1.34 Ang. in CYS.cif. This distance has been critisiced by a non-CCP4 program by * Poor covalent bond length of 1.33954 for hydrogen atom HG. In an other library-file CSH.cif

[ccp4bb] Why is RANGES restricted to <60 in TRUNCATE ?

Dear developers, using the FALLOFF option in TRUNCATE to analyse the anisotropy of a high resolution data set (1.2 Ang.) it is impossible to enhance the number of bins to values higher than the default number of 60 (lower number is possible). How can I overcom this limit? To determine the posit

[ccp4bb] pattern search in substructure?

Dear all, given a very overcrowded substucture (e.g. from SHELX, PnB for sulfur) in a big asymmetric unit (over 100 proposed S), given the resolution used for the substructur determination, given several possible S-patterns (taken from PDB), like PAN-pattern, Apple-pattern a.s.o. as a pdb-file.