[ccp4bb] PISA

2021-01-20 Thread Sam Tang
Dear community I ran PISA from CCP4i to analyze a protein-ssDNA complex with non-standard modified nucleotides. It turns out that PISA identifies each nucleotide in the DNA chain as a ligand (i.e. I have 7 DNA bases and PISA calls out 7 ligands). May I solicit your experience if there is a way to

Re: [ccp4bb] PISA

2021-01-20 Thread Jon Cooper
Dear Sam I can only suggest trying the old trick of editing the pdb file and giving all the DNA bases the same residue number. As you are using the old gui you might be able to do the same with pdbset or pdbcur, or maybe a graphics program. Cheers, Jon Cooper Sent from ProtonMail mobile -

[ccp4bb] increased Rfree after ligand fitting refinement

2021-01-20 Thread WAJAHAT ALI KHAN
Dear all, I have just started with X-ray diffraction. I would appreciate any ideas as to why after one cycle of phenix.refine , the Rfree value increased for the ligand fitted model. Thanks Wajahat To unsubscribe from th

[ccp4bb] increased Rfree after ligand fitting refinement

2021-01-20 Thread Wajahat ali khan
Dear all, I have just started with X-ray diffraction. I would appreciate any ideas as to why after one cycle of phenix.refine , the Rfree value increased for my ligand fitted model molecular replacement solution model. Thanks Wajahat #

Re: [ccp4bb] increased Rfree after ligand fitting refinement

2021-01-20 Thread Pavel Afonine
Hi Wajahat, first off, there is a dedicated mailing list for Phenix specific questions ( http://phenix-online.org/). You need to run more than one refinement cycle before you try making sense of R factors. Pavel On Wed, Jan 20, 2021 at 10:05 AM Wajahat ali khan wrote: > Dear all, > > > I have

Re: [ccp4bb] increased Rfree after ligand fitting refinement

2021-01-20 Thread Eleanor Dodson
Well - there are several possible reasons for that . The least pleasing is that you have built the ligand in the wrong place, but leaving that aside. When you add something to your model the coordinates are rather approximate and the B factors are usually set to some quite arbitrary value, so it t

Re: [ccp4bb] Open position - data management in biophysics

2021-01-20 Thread Markus Heckmann
Dear PI s, and senior scientists' involved in recruitment, Why do so many (especially postdoc) positions these days indicate: > Readiness for high workload > able to work independently but also effectively and collaboratively with > other lab member > Candidates should have a documented public

Re: [ccp4bb] Open position - data management in biophysics

2021-01-20 Thread Gerlind Sulzenbacher
Dear Markus, thank you for opening this discussion. I'd like to add that in some countries, like France, where I work, this goes often along with with 12 months contracts. Imagine moving continent, eventually with family (yes, PostDocs happen to have a family) just for a 12 months contract, un

[ccp4bb] Biochemist Postdoc Fellow to join the SIBYLS group at LBNL

2021-01-20 Thread Michal Hammel
We looking for a new team player in the SIBYLS group at the Lawrence Berkeley Lab. https://lbl.referrals.selectminds.com/jobs/biochemist-postdoc-fellow-3498 Lawrence Berkeley National Lab’s (LBNL) Biosciences Division has an opening for a Biochemist Postdoc Fellow to join the team. In this exciti

Re: [ccp4bb] Open position - data management in biophysics

2021-01-20 Thread Navdeep Sidhu
Dear Gerlind, Markus, All: Well, sometimes the (written) promise of a 2-year contract also ends up boiling down systematically (for some PIs) to only a 6-month contract after all.--And that after you've spent half a year or more and multiple trips to the country concerned trying to get a work visa