Dear X-plor users,
I am a new X-plor learner . Now I have some question in molecule refinement .
The crystal structure that I am refining is in P1 space group and has 4
NCS-related mates. The xncs-relations are as following:
xncsrel
matrix=(-0.717797 0.215705 0.661997)
( 0.226691 -0.826589 0.515134)
( 0.658316 0.519830 0.544424)
translation=(73.3939 162.5362 -85.7785)
end
xncsrel
matrix=(-0.647184 0.224813 0.728431)
( 0.224353 -0.857042 0.463836)
( 0.728573 0.463613 0.504227)
translation=(8.3049 114.9881 -107.9087)
end
xncsrel
matrix=( 0.995333 0.053170 0.080532)
(-0.050272 0.998028 -0.037591)
(-0.082372 0.033367 0.996043)
translation=(-64.8513 -47.8328 -22.2725)
I am wondering how to calculate the ncsrelation of them and what is
ncsrelation's function. The xplor program I am using is X-PLOR 3.1 and
X-PLOR 3.8. Any advice is appreciated.
Thanks a lot .
Xuel