2VB1: Difference between revisions

2VB1 (view source)

1,192 bytes added , 11 March 2011

2,684

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+== Data from XDS processing ==
+I changed XSCALE.INP to have
+ !FRIEDEL'S_LAW=TRUE  ! by commenting it out XSCALE will use FRIEDEL'S_LAW=FALSE
+ !                      since this is how the data were processed
+ RESOLUTION_SHELLS=2.91 2.06 1.68 1.45 1.30 1.19 1.10 1.03 0.97 0.92 0.88 0.84 0.80 0.76 0.73 0.70 0.67 0.65 0.64 0.63
+and ran XSCALE again, to get a file with reflections to 0.63 A.
+Conversion to other program systems is performed with XDSCONV. XDSCONV.INP for producing a MTZ file with intensities and anomalous signal is:
+ INPUT_FILE= lys-xds.ahkl
+ OUTPUT_FILE=temp.hkl CCP4_I
+After running xdsconv, I cut-and-paste the screen output:
+ f2mtz HKLOUT temp.mtz<F2MTZ.INP
+ cad HKLIN1 temp.mtz HKLOUT output_file_name.mtz<<EOF
+ LABIN FILE 1 ALL
+ END
+ EOF
+and obtain output_file_name.mtz which I mv to [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2vb1/xds-hewl-I.mtz xds-hewl-I.mtz]. SFCHECK statistics for this file are [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2vb1/sfcheck_XXXX.pdf here].
+Similarly, using OUTPUT_FILE=temp.hkl CCP4 I obtained a file with amplitudes, [ftp://turn5.biologie.uni-konstanz.de/pub/xds-datared/2vb1/xds-hewl-F.mtz xds-hewl-F.mtz]