Hello everyone,
I'm having some troubles refining against twinned data. The space group
is I4, twin fraction 35%, 1.5 A resolution. I have selected Rfree set in
Phenix using lattice symmetry, so I believe twin operator was taken into
account. Twinned refinement in Refmac without TLS gives R/Rfree
0.148/0.173, which seems OK, but I wanted to try TLS refinement and then
the program crashed with something like:
***TLS refinement cycle*** 5
1
6.3690789E-02 5.8194529E-02 -0.1404448 -1.0440781E-02
-4.1422732E-03
1.5739001E-02
9.1476954E-04 -5.5926095E-04 4.0188796E-04 1.7031586E-04
2.0264904E-04
-1.7866226E-04
7.5498177E-04 -1.2186267E-03 1.7816454E-04 1.3809106E-03
7.6890434E-03
1.4953420E-03 -2.4529384E-03 -5.5452576E-04
-0.1526335
Problem
xyz 2420 7.378197 -3.355553 0.5405517
-2.3370266E-02
0.3058620 0.3236508 -2.1583334E-02 -2.1171659E-02
-2.8666053E-03
2.4862900E-02 -2.3370266E-02 0.2921907 0.3391090
-4.1098855E-03
-0.8417150 -0.5399062
***************************************************************************
This is from Refmac_5.5.0109 but I have also tried Refmac_5.5.0110 and
different number of TLS groups always with the same result.
I have also tried phenix (ver.1.7-650) with and without TLS, but only in
the first macrocycle both R and Rfree go down; in the subsequent cycles
Rfree increases significantly.
I will appreciate your comments on that.
Karolina
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