Talk:REFERENCE DATA SET

If the mtz file to be used for reference data set creation contains three digit reflection indices with negative signs (e.g., -102), the output from the original script will not be recognizable to XDS due to lack of space between reflection indices. An alternative method using mtz2various (below) avoids this issue.

!FORMAT=XDS_ASCII !END_OF_HEADER

  1   0   4  48445. 983.361   
  1   0   5 2124.59 283.825  
  1   0   6  17955. 493.356   
  1   0   7  19328. 510.718   
  1   0   8  87172. 3437.40   

... ... !END_OF_DATA

{#!/bin/bash

1. starting mtz needs to be named refine.mtz with an F column called FP and a SIGF column called SIGFP

rm head.hkl temp.hkl I-model.mtz echo square model amplitudes: sftools <<EOF read refine.mtz select col FP = present calc col I-model = col FP col FP * write I-model.mtz col I-model SIGFP quit EOF echo convert to ASCII format: mtz2various hklin I-model.mtz hklout temp.hkl <<eof LABIN FP=I-model SIGFP=SIGFP RESOLUTION 50 1.8 OUTPUT USER '(3I5,7X,F9.2,5X,F6.2)' END eof echo prepare I-model.hkl: echo \!FORMAT=XDS_ASCII > head.hkl echo \!END_OF_HEADER >> head.hkl cat head.hkl temp.hkl > I-model.hkl rm head.hkl temp.hkl I-model.mtz}