<div dir="ltr"><div style="font-family:arial,sans-serif;font-size:14px">Dear PHENIXBBers:</div><div style="font-family:arial,sans-serif;font-size:14px"> </div><div style="font-family:arial,sans-serif;font-size:14px">I'e got a problem about data processing when running SCALEPACK2mtz. Hope you can give me some advice on that. </div>
<div style="font-family:arial,sans-serif;font-size:14px"><br></div><div style="font-family:arial,sans-serif;font-size:14px">Here's my problem:</div><div style="font-family:arial,sans-serif;font-size:14px"> <br></div><div style="font-family:arial,sans-serif;font-size:14px">
I have an .sca file processed by HKL2000 about 4 years ago, I just ran the Scalepack2mtz program in order to transform it into .mtz file. However, the program keeps running. To ensure that the Scalepack2mtz program is ok, I use another .sca file for verification and it turns out that this file for verification is successfully transformed into .mtz file within seconds.<br>
<br>I checked the .log file, the program keeps running when there are the following messeages:<br></div><div style="font-family:arial,sans-serif;font-size:14px">"<font face="arial, sans-serif">Mean acentric moments I from input data:</font></div>
<div style="font-family:arial,sans-serif;font-size:14px"><font face="arial, sans-serif"> <I^2>/<I>^2 = 2.360 (Expected = 2.000, Perfect Twin = 1.500)</font></div><div style="font-family:arial,sans-serif;font-size:14px">
<font face="arial, sans-serif"> <I^3>/<I>^3 = 9.187 (Expected value = 6.000, Perfect Twin = 3.000)</font></div><div style="font-family:arial,sans-serif;font-size:14px"><font face="arial, sans-serif"> <I^4>/<I>^4 = 52.348 (Expected value = 24.000, Perfect Twin = 7.500)</font></div>
<div style="font-family:arial,sans-serif;font-size:14px">Mean acentric moments I from anisotropically corrected data:</div><div style="font-family:arial,sans-serif;font-size:14px"><font face="arial, sans-serif"> <I^2>/<I>^2 = 3.121 (Expected = 2.000, Perfect Twin = 1.500)</font></div>
<div style="font-family:arial,sans-serif;font-size:14px"><font face="arial, sans-serif"> <I^3>/<I>^3 = 12.788 (Expected value = 6.000, Perfect Twin = 3.000)</font></div><div style="font-family:arial,sans-serif;font-size:14px">
<font face="arial, sans-serif"> <I^4>/<I>^4 = 57.952 (Expected value = 24.000, Perfect Twin = 7.500)</font></div><div style="font-family:arial,sans-serif;font-size:14px">" <br><br>does this means that the .sca file isn't processed properly? I also checked the scale.log file, and there are the following messages:</div>
<div style="font-family:arial,sans-serif;font-size:14px"> </div><div style="font-family:arial,sans-serif;font-size:14px">" Shell Summary of observation redundancies:<br> Lower Upper % of reflections with given No. of observations<br>
limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19 >19 total<br> 50.00 5.60 5.9 6.1 18.0 15.1 26.9 19.7 8.3 0.0 0.0 0.0 94.1<br> 5.60 4.45 7.9 9.4 13.0 12.9 23.2 27.5 6.1 0.0 0.0 0.0 92.1<br>
4.45 3.88 19.2 5.6 13.3 13.5 20.4 21.9 6.0 0.0 0.0 0.0 80.8<br> 3.88 3.53 31.9 6.5 11.6 11.3 14.9 17.9 5.8 0.0 0.0 0.0 68.1<br> 3.53 3.28 2.4 4.7 11.3 15.3 23.5 34.1 8.7 0.0 0.0 0.0 97.6<br>
3.28 3.08 0.2 3.6 7.0 15.4 23.7 40.1 9.9 0.0 0.0 0.0 99.8<br> 3.08 2.93 0.4 4.4 8.7 16.8 21.1 41.3 7.2 0.0 0.0 0.0 99.6<br> 2.93 2.80 4.2 8.0 12.7 15.2 20.3 33.7 6.0 0.0 0.0 0.0 95.8<br>
2.80 2.69 15.4 9.1 14.0 13.8 19.2 25.2 3.3 0.0 0.0 0.0 84.6<br> 2.69 2.60 31.6 16.2 11.7 14.2 13.7 10.6 2.0 0.0 0.0 0.0 68.4<br> All hkl 11.8 7.3 12.2 14.4 20.8 27.1 6.4 0.0 0.0 0.0 88.2<br>
"</div><div style="font-family:arial,sans-serif;font-size:14px">This clearly indicates an ice ring problem in the data-collection process. However, the ice ring problem shouldn't have caused the error during the .sca to .mtz process. In fact, I have use it for structure-solvement, and currently the two R factor is around 30%.</div>
<div style="font-family:arial,sans-serif;font-size:14px"> </div><div style="font-family:arial,sans-serif;font-size:14px">However, the large deviation of <font size="3"><I^3>/<I>^3 or <I^4>/<I>^4 do means something wrong. </font>Would you tell me what exact mistakes did I make? Can I use this .sca file for subsequent structure solving and refinement?<br>
<br>Great thanks for your help!<br></div><div style="font-family:arial,sans-serif;font-size:14px"><br></div><div style="font-family:arial,sans-serif;font-size:14px">best regards</div><div>chen</div><div><br></div>
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