Or put all files into pointless.. It will read XDS and do the indexing checks Eleanor
On 19 Oct 2012, at 12:45, vellieux wrote: > Well, the first thing I note is that P6(3) is a polar space group. > > Hence what I would do myself is the following: > > take your crystal 'number 1' (as a reference); > > take the results of XDS for crystal number 2 (XDS_ASCII.HKL) and reindex it; > > try to see which of the original XDS_ASCII or the reindexed XDS_ASCII file > gives you the lowest R-sym values, the one with the lowest Rsym's has > consistent indexing with your 'reference' crystal 1 - normally somewhere in > the XDS output (forgot where) there is a reindexing card mentioned > > repeat with crystal 3; > > Then you know what is consistent w.r.t. crystal 1. So you take the 3 files > that are appropriate and repeat the XSCALE scaling. > > It may very well be that you do not have any twinning but that you have not > consistently indexed the 3 data sets. Unless you have already taken care of > consistent indexing but didn't say (write) it. > > HTH, > > Fred. > > On 19/10/12 13:17, Iris Gawarzewski wrote: >> >> Hello everybody, >> >> I collected datasets with a resolution to 2.8A from 3 crystal grown in the >> same condition. The space group seems to be P63. Statistic of XSCALE.LP >> >> SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION >> RESOLUTION NUMBER OF REFLECTIONS COMPLETENESS R-FACTOR R-FACTOR >> COMPARED I/SIGMA R-meas CC(1/2) Anomal SigAno Nano >> LIMIT OBSERVED UNIQUE POSSIBLE OF DATA observed expected >> Corr >> >> 10.00 1023 173 204 84.8% 7.4% 14.1% >> 1023 10.86 8.1% 99.5* -28 0.422 156 >> 6.00 4199 704 709 99.3% 11.1% 15.1% >> 4199 10.43 12.1% 99.1* -25 0.515 640 >> 4.00 12401 2131 2137 99.7% 15.5% 15.5% >> 12400 9.91 17.0% 97.7* -18 0.684 1893 >> 3.50 8429 1486 1486 100.0% 18.3% 18.0% >> 8426 8.10 20.1% 96.4* -8 0.788 1259 >> 3.30 4630 842 842 100.0% 23.0% 22.3% >> 4627 6.59 25.5% 94.5* -13 0.768 686 >> 3.10 6057 1121 1121 100.0% 28.3% 26.3% >> 6053 5.50 31.4% 93.6* -3 0.829 882 >> 3.00 3527 664 664 100.0% 33.7% 34.2% >> 3524 4.56 37.5% 86.8* 6 0.827 502 >> 2.90 3961 756 756 100.0% 48.4% 49.5% >> 3956 3.24 53.8% 82.7* 2 0.784 549 >> 2.80 2140 699 862 81.1% 31.6% 37.4% >> 2057 2.51 37.7% 87.0* 2 0.789 178 >> total 46367 8576 8781 97.7% 17.2% 18.1% >> 46265 7.15 19.0% 98.2* -9 0.730 6745 >> >> >> I tried Xtriage and got the following: >> >> merohedral twin operator >> twin law: h,-h-k,-l >> Britton plot: 0.423 >> H-test: 0.439 >> Maximum Likelihood Method: 0.457 >> >> I have a model with the sequence of my protein and did Phaser_MR (Z-score >> around 4... I know that this is quiet bad...). This solution I refined with >> phenix.refinement using the twin law from Xtriage. Rfree is around 0.44 best >> but the model looks weird... >> >> >> Greetings, >> >> Iris >> >> ___________________________________ >> Iris Gawarzewski >> PhD student >> Arbeitskreis Schmitt >> Institut für Biochemie >> Geb. 26.32.03.21 >> Heinrich-Heine-Universität Düsseldorf >> Universitätsstr. 1 >> 40225 Düsseldorf >> -Germany- >> Tel: 0049-211-81-13577 >> >> >> > > > -- > Fred. Vellieux (B.Sc., Ph.D., hdr) > IBS / ELMA > 41 rue Jules Horowitz > F-38027 Grenoble Cedex 01 > Tel: +33 438789605 > Fax: +33 438785494
