Sorry Dale. I left that out. I thought that it was almost parallel or very close. I guess that is not enough. This is after all an exact science. My fault.
On Thu, May 8, 2014 at 10:54 AM, Dale Tronrud <[email protected]> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > > By the way... I did not say what you claim I said. I said there > is always translational ncs in P21 when there is a ncs 2-fold PARALLEL > to the crystallographic screw. Your 2-fold appears to be off-set > from the screw axis enough that Phaser is not detecting tNCS, which > means it is not strong enough for it to be a problem for Phaser. > Whatever your problem is, it is not translational NCS. > > Is there anyone in your area that could help you? In situations > like this you need to go back to square one and reevaluate every > decision you made starting from the images. This is nearly impossible > to do remotely. We do not know your protein. We do not know how > your crystal relates to the crystal which you are using as your MR > probe. All of the thousand things that can go wrong are unknown to > us. Unless you are willing to dump your entire project onto the > BB there is little we can do for you. > > Dale > > On 05/08/2014 10:11 AM, Yarrow Madrona wrote: > > Hello CCP4 community, > > > > I am stumped and would love some help. I have a molecular > > replacement solution that has Rfree stuck around 40% while Rwork is > > aorund 30%. The model is actually the same enzyme with a similar > > inhibitor bound. Relevant information is below. > > > > -Yarrow > > > > I have solved a structure in a P21 spacegroup: > > > > 51.53 88.91 89.65, beta = 97.1. > > > > Processing stats (XDS) are very good with low Rmerge (~5% overall) > > and good completeness. > > > > I don't think twinning is an option with these unit cell > > dimensions. My data was highly aniosotropic. I ran the data through > > the UCLA anisotropic server to scale in the B- direction > > (http://services.mbi.ucla.edu/anisoscale/) > > > > I get a small (a little over 5) patterson peak suggesting there is > > not much t-NCS to worry about. However, the output structure does > > have 2 fold symmetry (see below) and as Dale Tronrud pointed out, > > there is always tNCS in a P21 space group with two monomers related > > by a 2-fold axis. I calculated the translation to be unit cell > > fractions of 0.36 0.35, 0.32. > > > > rota_matrix -0.9860 -0.1636 -0.0309 rota_matrix -0.1659 > > 0.9511 0.2605 rota_matrix -0.0132 0.2620 -0.9650 > > tran_orth 34.3310 -24.0033 107.0457 > > > > center_orth 15.7607 7.2426 77.7512 * * *Phaser stats:* > > > > * SOLU SET RFZ=20.3 TFZ=19.5 PAK=0 LLG=1314 RF++ TFZ=63.8 PAK=0 > > LLG=4745 LLG=4947* > > > > > > * * > > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v2.0.14 (GNU/Linux) > > iEYEARECAAYFAlNrxPAACgkQU5C0gGfAG11ivgCglp//CaOwgKyP3j73GRwH0tX8 > n28AnijNVEjm/wXz19Hn8EEdyatTpedw > =aOOF > -----END PGP SIGNATURE----- >
