Dear Charles and other Xplor users,
I am using PRE data to determine protein structure, but I don't understand how
the Q factor is calculated. An detailed example is shown below.
As shown below, the output file says the Q-factor for Cysp107hn is 0.944.
However if I calculate the Q-factor using Q=sqrt(sum(diff^2)/sum(obs^2)), then
Q is 0.4512.
Can anybody help me figure out the problem? Thanks in advance.
REMARK ------------------------------------------------------------
REMARK Paramagnetic Relaxation Enhancement Analysis
REMARK PRE RMS Q-fac tau_c Viols
REMARK PRE Cysp107hn 1672.444 0.944 6.000 26
REMARK PRE Cysp123hn 1158.449 0.942 6.000 29
REMARK PRE Cysp148hn 1955.636 0.951 6.000 41
REMARK ------------------------------------------------------------
PRE restraints in potential term: Cysp107hn ( threshold=0.1 )
V id atoms in set i atoms in set j obs calc
diff weight S^2 S^2ang S^2rad
------------------------------------------------------------------
* 0 ( 74 ASP HN)(ALT0 107 CYSP NS1) 20.5 110.9 69.49
1.15e-05 1 1 1
* 1 ( 75 ARG HN)(ALT0 107 CYSP NS1) 22.7 36.12 0.7604
3.47e-05 1 1 1
* 2 ( 76 VAL HN)(ALT0 107 CYSP NS1) 62.7 86.86 15.77
0.000218 1 1 1
* 3 ( 77 LEU HN)(ALT0 107 CYSP NS1) 4080 72.33 7.672
6.25e-08 1 1 1
4 ( 78 TYR HN)(ALT0 107 CYSP NS1) 4080 80.67 0
6.25e-08 1 1 1
5 ( 79 VAL HN)(ALT0 107 CYSP NS1) 4080 160.1 0
6.25e-08 1 1 1
* 6 ( 80 GLY HN)(ALT0 107 CYSP NS1) 44.7 50.86 3.344
0.00138 1 1 1
* 7 ( 81 ASN HN)(ALT0 107 CYSP NS1) 66.3 57.63 3.755
0.000672 1 1 1
* 8 ( 82 LEU HN)(ALT0 107 CYSP NS1) 53.6 33.4 16.94
0.00123 1 1 1
* 9 ( 84 LYS HN)(ALT0 107 CYSP NS1) 4080 11.4 68.6
6.25e-08 1 1 1
* 10 ( 86 ILE HN)(ALT0 107 CYSP NS1) 22.9 11.32 9.509
0.00131 1 1 1
* 11 ( 87 THR HN)(ALT0 107 CYSP NS1) 20.1 11.32 6.2
0.000741 1 1 1
* 12 ( 89 ASP HN)(ALT0 107 CYSP NS1) 24.1 15.8 7.06
0.00387 1 1 1
* 13 ( 90 ILE HN)(ALT0 107 CYSP NS1) 14.1 8.102 3.931
0.000809 1 1 1
* 14 ( 91 LEU HN)(ALT0 107 CYSP NS1) 28.9 13.46 13.14
0.00134 1 1 1
* 15 ( 92 LYS HN)(ALT0 107 CYSP NS1) 24.3 11.55 11.39
0.00322 1 1 1
16 ( 93 GLN HN)(ALT0 107 CYSP NS1) 5.95 5.136 0
0.000649 1 1 1
* 17 ( 94 TYR HN)(ALT0 107 CYSP NS1) 7.03 4.626 0.8508
0.000714 1 1 1
* 18 ( 95 PHE HN)(ALT0 107 CYSP NS1) 10.1 6.061 2.146
0.000691 1 1 1
* 19 ( 96 GLN HN)(ALT0 107 CYSP NS1) 9 4.176 3.797
0.00209 1 1 1
20 ( 97 VAL HN)(ALT0 107 CYSP NS1) 2.72 2.697 0
0.000421 1 1 1
21 ( 98 GLY HN)(ALT0 107 CYSP NS1) 4.78 2.95 0.008
0.000353 1 1 1
22 ( 99 GLY HN)(ALT0 107 CYSP NS1) 4.17 3.221 0
0.000323 1 1 1
23 ( 102 ALA HN)(ALT0 107 CYSP NS1) 28.9 26.69 0
0.000866 1 1 1
* 24 ( 103 ASN HN)(ALT0 107 CYSP NS1) 68.7 53.33 9.01
0.000416 1 1 1
* 25 ( 113 LYS HN)(ALT0 107 CYSP NS1) 4080 21.42 58.58
6.25e-08 1 1 1
* 26 ( 116 ASN HN)(ALT0 107 CYSP NS1) 4080 35.96 44.04
6.25e-08 1 1 1
27 ( 118 ALA HN)(ALT0 107 CYSP NS1) 4080 261.4 0
6.25e-08 1 1 1
28 ( 119 PHE HN)(ALT0 107 CYSP NS1) 4080 1295 0
6.25e-08 1 1 1
29 ( 120 VAL HN)(ALT0 107 CYSP NS1) 4080 387.4 0
6.25e-08 1 1 1
30 ( 121 GLU HN)(ALT0 107 CYSP NS1) 4080 147.9 0
6.25e-08 1 1 1
* 31 ( 122 TYR HN)(ALT0 107 CYSP NS1) 38.2 55.77 14.05
0.000754 1 1 1
32 ( 125 SER HN)(ALT0 107 CYSP NS1) 3.65 7.556 0
4.81e-05 1 1 1
33 ( 127 ASP HN)(ALT0 107 CYSP NS1) 5 3.2 0
4.9e-05 1 1 1
34 ( 128 ALA HN)(ALT0 107 CYSP NS1) 5 5.9 0
4.9e-05 1 1 1
35 ( 129 ASN HN)(ALT0 107 CYSP NS1) 3.18 4.286 0
0.000547 1 1 1
36 ( 130 ILE HN)(ALT0 107 CYSP NS1) 1.22 2.444 0
0.00011 1 1 1
37 ( 131 ALA HN)(ALT0 107 CYSP NS1) 5.12 3.519 0
1.52e-05 1 1 1
38 ( 132 LEU HN)(ALT0 107 CYSP NS1) 4.51 5.085 0
0.000522 1 1 1
39 ( 133 GLN HN)(ALT0 107 CYSP NS1) 5 2.991 0
4.9e-05 1 1 1
40 ( 134 THR HN)(ALT0 107 CYSP NS1) 5 2.773 0
4.9e-05 1 1 1
* 41 ( 135 LEU HN)(ALT0 107 CYSP NS1) 8.84 3.466 3.353
0.00053 1 1 1
* 42 ( 136 ASN HN)(ALT0 107 CYSP NS1) 11.7 2.555 6.233
0.000338 1 1 1
43 ( 138 LYS HN)(ALT0 107 CYSP NS1) 3.57 3.115 0
0.000446 1 1 1
44 ( 140 ILE HN)(ALT0 107 CYSP NS1) 5 3.578 0
4.9e-05 1 1 1
45 ( 141 GLU HN)(ALT0 107 CYSP NS1) 2.06 3.247 0
0.000235 1 1 1
46 ( 142 ASN HN)(ALT0 107 CYSP NS1) 2.37 3.471 0
0.000281 1 1 1
47 ( 143 ASN HN)(ALT0 107 CYSP NS1) 5 3.307 0
4.9e-05 1 1 1
48 ( 144 ILE HN)(ALT0 107 CYSP NS1) 7.23 5.933 0
0.000955 1 1 1
* 49 ( 145 VAL HN)(ALT0 107 CYSP NS1) 2.94 5.59 1.019
0.000271 1 1 1
* 50 ( 146 LYS HN)(ALT0 107 CYSP NS1) 9.99 23.39 10.73
0.000343 1 1 1
* 51 ( 147 ILE HN)(ALT0 107 CYSP NS1) 3.93 12.56 6.799
0.000287 1 1 1
52 (ALT0 148 CYSP HN)(ALT0 107 CYSP NS1) 41.9 44.81 0.0347
0.00124 1 1 1
best regards,
Liu Wei
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