Hi folks, I am a protein crystallographer. A colleague of mine (chemist) obtained some processed diffraction data together with a "SHELXS" solution. So she turned to me for help to follow this up. Last time I used shelx software, the programs were on punched cards with the diffraction data also on punched cards, immediately following the program. Atom cards were also on punched cards. Things have changed a bit since then.

I have tried to get some software (GUI software) on a Windows computer (I am a Unix person myself).

WingX installed fine but comes without the SHELX software. I failed to see where I could download the installer file(s) for SHELX programs. So WingX is totally useless without the crystallographic software that it is supposed to launch.

The SHELX programs are provided as executable for Linux. The Linux GUI only runs on Debian systems and I have Alma Linux, so no Linux GUI for me.

I am trying to follow instructions for running a refinement job in command line mode. The very first refinement job fails with the cryptic message:

** BAD ATOM OR UNKNOWN INSTRUCTION **

The .ins file I am trying to feed SHELXL with contains:

TITL 240223Ru_complex_0m_5 in P1

CELL 1.34139 10.36240 11.17780 13.19300 80.8589 73.7519 71.3166

ZERR 2.00 0.00070 0.00080 0.00090 0.0026 0.0023 0.0023

LATT -1

SFAC C H N O CL RU

UNIT 62 64 2 10 2 2

TEMP -163.150

TREF

L.S. 10 0 0

ACTA

BOND $H

CONF

HTAB

FMAP 2

PLAN 10

FVAR 1.00000

RU1 6 0.9211 0.1642 0.2141 11.000000 0.05

RU2 6 1.7758 0.0405 0.8871 11.000000 0.05

RU3 6 0.7840 0.0240 0.3064 11.000000 0.05

C1 1 1.9216 0.1409 0.6339 11.000000 0.051

C3 1 1.6386 -0.0790 0.5605 11.000000 0.058

C4 1 1.0572 0.2820 0.5423 11.000000 0.051

...

...

O94 4 1.2966 0.1878 0.1969 11.000000 0.058

C95 1 0.9826 0.0214 0.3655 11.000000 0.053

C96 1 0.9403 -0.0219 0.3468 11.000000 0.059

O101 4 2.3256 -0.3645 0.7462 11.000000 0.059

HKLF 4

END

Could anyone tell me what's going wrong? Or point me to an electronic bulletin board where I could ask the question? Thanks.