PLEASE do NOT do MR - You will most likely finish up with a different origin for your SG, and it will make comparisons a pain in the neck!
Just do a rigid body refinement starting with the native structure. If you like you can change the cell to the substrate one pdbset xyzin native.pdb xyzout substrate.pdb CELL 39.6 63.9 117.8 90 90 90 end but the refinement will sort that out too. Eleanor On 24 April 2014 13:11, <herman.schreu...@sanofi.com> wrote: > I would do a rigid body refinement, rebuild the structure and then go on > with refinement. To compare refined structures, you still need to > superimpose them first. > > Best, > > Herman > > > > *Von:* CCP4 bulletin board [mailto:CCP4BB@JISCMAIL.AC.UK] *Im Auftrag von > *Faisal Tarique > *Gesendet:* Donnerstag, 24. April 2014 14:01 > *An:* CCP4BB@JISCMAIL.AC.UK > *Betreff:* [ccp4bb] rigid body refinement or molecular replacement. > > > > Dear all > > > > I have a high resolution (2A) native structure of a protein and structure > factors for a relatively low resolution (2.6A) of the same protein bound > with its substrate (complex) having same space group and cell parameters > (P212121 is the space group and cell parameters are a,b,c =39.4,64.5,117.2. > and a,b,c = 39.6,63.9,117.8 for native and complex)..My question is > ..what is the best way to solve the complex structure ??..whether it should > be done through molecular replacement with the native structure or simply > by doing rigid body refinement through mtz from complex and coordinates of > the native structures..in summary...what should be the ideal method > employed for the structure solution if the aim is to compare between the > native and complex structure of the same protein ??. > > > > -- > Regards > > Faisal > School of Life Sciences > JNU >
