Dear All;

I collected data set which can be easily processed in a space grouop P21 (P1211)
at approx 3.7A. I procedeed with MR using phaser in phenix which give a solution with two copies. 

** There were 8 solutions

** Pdb and/or Mtz files have been written with results for 1 of these solutions

** Solution #1 written to PDB file:  Khan_phaser.1.pdb
** Solution #1 written to MTZ file:  Khan_phaser.1.mtz
   Solution #1 annotation (history):
   SOLU SET  RFZ=3.4 TFZ=4.2 PAK=0 LLG=15 TFZ==5.5 RFZ=2.8 TFZ=27.6 PAK=5 LLG=1173 TFZ==36.5 LLG=1210 TFZ==36.8 PAK=6
    LLG=1210 TFZ==36.8
   SOLU SPAC P 1 2 1
   SOLU 6DIM ENSE ense_1 EULER    7.6   86.4    3.3 FRAC  0.20  0.00  0.18 BFAC -1.90 #TFZ==5.5
   SOLU 6DIM ENSE ense_1 EULER    7.6   86.4    3.2 FRAC  0.05  0.00  0.51 BFAC  1.60 #TFZ==36.8
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0444 #RMSD  1.29 #VRMS  1.64

   Solution #2 annotation (history):
   SOLU SET  RFZ=3.0 TFZ=5.5 PAK=0 LLG=10 RFZ=2.7 TFZ=25.6 PAK=0 LLG=1165 TFZ==34.8 LLG=1198 TFZ==34.0 PAK=4 LLG=1198
    TFZ==34.0
   SOLU SPAC P 1 2 1
   SOLU 6DIM ENSE ense_1 EULER   10.7   83.5  177.9 FRAC  0.24 -0.00  0.14 BFAC -3.15
   SOLU 6DIM ENSE ense_1 EULER  169.3   96.4  357.9 FRAC  0.91 -0.00  0.52 BFAC  1.82 #TFZ==34.0
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0705 #RMSD  1.29 #VRMS  1.65

   Solution #3 annotation (history):
   SOLU SET  RFZ=3.4 TFZ=4.1 PAK=1 LLG=-1 RFZ=2.8 TFZ=34.6 PAK=1 LLG=1146 TFZ==39.7 LLG=1185 TFZ==39.2 PAK=3 LLG=1186
    TFZ==39.2
   SOLU SPAC P 1 21 1
   SOLU 6DIM ENSE ense_1 EULER    8.2   86.4    2.0 FRAC  0.01 -0.00  0.01 BFAC -1.69
   SOLU 6DIM ENSE ense_1 EULER    8.3   86.4    2.0 FRAC -0.14 -0.00  0.34 BFAC  1.72 #TFZ==39.2
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0406 #RMSD  1.29 #VRMS  1.64

   Solution #4 annotation (history):
   SOLU SET  RFZ=3.5 TFZ=5.0 PAK=6 LLG=13 RFZ=2.9 TFZ=30.5 PAK=6 LLG=1156 TFZ==34.4 LLG=1183 TFZ==33.6 PAK=7 LLG=1183
    TFZ==33.6
   SOLU SPAC P 1 21 1
   SOLU 6DIM ENSE ense_1 EULER  359.5   82.0    2.7 FRAC -0.18 -0.00  0.47 BFAC -2.89
   SOLU 6DIM ENSE ense_1 EULER  359.5   82.1    2.8 FRAC -0.02 -0.00  0.14 BFAC  2.57 #TFZ==33.6
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0529 #RMSD  1.29 #VRMS  1.64

   Solution #5 annotation (history):
   SOLU SET  RFZ=3.5 TFZ=5.0 PAK=6 LLG=13 RFZ=3.0 TFZ=29.0 PAK=6 LLG=1115 TFZ==34.1 LLG=1178 TFZ==33.6 PAK=7 LLG=1178
    TFZ==33.6
   SOLU SPAC P 1 21 1
   SOLU 6DIM ENSE ense_1 EULER  359.9   80.8    0.7 FRAC -0.18 -0.00  0.47 BFAC -1.57
   SOLU 6DIM ENSE ense_1 EULER  180.1   99.2  180.7 FRAC  0.34  0.50  0.20 BFAC  2.47 #TFZ==33.6
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0405 #RMSD  1.29 #VRMS  1.64

   Solution #6 annotation (history):
   SOLU SET  RFZ=3.5 TFZ=4.6 PAK=1 LLG=-0 RFZ=2.8 TFZ=36.2 PAK=1 LLG=1136 TFZ==35.0 LLG=1169 TFZ==34.6 PAK=1 LLG=1169
    TFZ==34.6
   SOLU SPAC P 1 21 1
   SOLU 6DIM ENSE ense_1 EULER  359.2   83.0    1.5 FRAC  0.06  0.01  0.03 BFAC -2.58
   SOLU 6DIM ENSE ense_1 EULER  359.2   82.9    1.4 FRAC -0.09  0.01  0.36 BFAC  2.08 #TFZ==34.6
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0869 #RMSD  1.29 #VRMS  1.66

   Solution #7 annotation (history):
   SOLU SET  RFZ=3.5 TFZ=4.6 PAK=1 LLG=-0 RFZ=2.8 TFZ=35.3 PAK=1 LLG=1122 TFZ==35.4 LLG=1149 TFZ==34.5 PAK=1 LLG=1148
    TFZ==34.5
   SOLU SPAC P 1 21 1
   SOLU 6DIM ENSE ense_1 EULER  359.2   82.5    2.4 FRAC  0.06  0.01  0.03 BFAC -1.93
   SOLU 6DIM ENSE ense_1 EULER  180.8   97.5  182.4 FRAC  0.78 -0.49  0.31 BFAC  2.44 #TFZ==34.5
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0809 #RMSD  1.29 #VRMS  1.65

   Solution #8 annotation (history):
   SOLU SET  RFZ=3.4 TFZ=4.1 PAK=1 LLG=-1 RFZ=2.8 TFZ=33.9 PAK=1 LLG=1083 TFZ==38.5 LLG=1146 TFZ==38.5 PAK=4 LLG=1146
    TFZ==38.5
   SOLU SPAC P 1 21 1
   SOLU 6DIM ENSE ense_1 EULER    8.1   86.1    2.6 FRAC  0.01 -0.00  0.00 BFAC -1.77
   SOLU 6DIM ENSE ense_1 EULER    8.1   86.2    2.6 FRAC  0.17 -0.00 -0.33 BFAC  1.66 #TFZ==38.5
   SOLU ENSEMBLE ense_1 VRMS DELTA +1.0762 #RMSD  1.29 #VRMS  1.65

CPU Time: 0 days 6 hrs 35 mins 53.63 secs (  23753.63 secs)
Finished: Tue Feb 16 23:27:36 2021
Got the following warnings:

WARNINGS
--------

------------------------------------------------------------------------------------------
Warning: Intensity moments suggest possibility of twinning. Tests based on possible twin
laws will be more definitive.
------------------------------------------------------------------------------------------

------------------------------------------------------------------------------------------
Warning: The composition you have entered gives a solvent content of 87%, which is
extremely unlikely. You should increase the composition.

After running xtraige for the .mtz, I get this warning about NCS
Frac. coord.              :    0.157   -0.000   -0.333
Distance to origin        :   119.294
Height relative to origin :   33.056 %
p_value(height)           :    8.504e-04.

Translational pseudo-symmetry is very likely present in these data.
Be aware that this will change the intensity statistics and may impact
subsequent analyses, and in practice may lead to higher R-factors in
refinement.
Upon an attempt at initial refinement with different stratageis, the R-fators are stuck at

Start R-work = 0.5066, R-free = 0.5233
Final R-work = 0.4831, R-free = 0.4965

The question is that there is something that is not being recognized
 for example merohedral twinning or that the NCS/pseudosymmetry is not being addressed
 correctly. Any suggestions would be highly appreciated.
Regards;

Bashir
-- 
------------------------------------------------------
Muhammad Bashir Khan, Ph.D.
Research Associate
Department of Biochemistry
Medical Science Bldg.
Lab 3-27
University of Alberta
Edmonton AB, T6G 2H7

Phone: 780-492-4577-
e-mail: mbk@ualberta.ca