Hi,

- is there density for it?

- can it be partially occupied (alternative conformations) ?

- can it be Se?

- if so, try resetting B-factor back to similar values of surrounding atoms and refine occupancy just for that atom.

If nothing helps please send me the data and model files and I will have a look.

Pavel.

Hi all,

I am refining a structure and have turned on TLS refinement.

Since I have done this, I see a weird behavior in some sulphur atom's B factor, and their near atoms.

I paste below an example.

Has anybody else seen this? Looks like a bug...

Thanks a lot in advance,

ciao,

s

ATOM 655 N PHE A 82 66.343 -40.145 -6.536 1.00 25.85 N

ANISOU 655 N PHE A 82 3247 3386 3190 162 103 157 N

ATOM 656 CA PHE A 82 65.631 -38.890 -6.206 1.00 23.86 C

ANISOU 656 CA PHE A 82 2967 3126 2971 192 102 153 C

ATOM 657 C PHE A 82 64.134 -39.032 -6.460 1.00 27.82 C

ANISOU 657 C PHE A 82 3494 3640 3436 176 116 173 C

ATOM 658 O PHE A 82 63.709 -39.388 -7.568 1.00 46.67 O

ANISOU 658 O PHE A 82 5852 6065 5815 251 147 222 O

ATOM 659 CB PHE A 82 66.174 -37.668 -6.970 1.00 14.67 C

ANISOU 659 CB PHE A 82 1831 1971 1772 176 119 175 C

ATOM 660 CG PHE A 82 65.501 -36.397 -6.574 1.00 25.83 C

ANISOU 660 CG PHE A 82 3217 3375 3223 210 117 169 C

ATOM 661 CD1 PHE A 82 64.399 -35.932 -7.285 1.00 19.12 C

ANISOU 661 CD1 PHE A 82 2363 2528 2371 221 125 179 C

ATOM 662 CD2 PHE A 82 65.919 -35.707 -5.429 1.00 37.72 C

ANISOU 662 CD2 PHE A 82 4725 4876 4732 206 117 168 C

ATOM 663 CE1 PHE A 82 63.734 -34.784 -6.874 1.00 23.74 C

ANISOU 663 CE1 PHE A 82 2979 3122 2919 200 145 205 C

ATOM 664 CE2 PHE A 82 65.275 -34.544 -5.018 1.00 34.01 C

ANISOU 664 CE2 PHE A 82 4257 4438 4226 262 171 240 C

ATOM 665 CZ PHE A 82 64.176 -34.080 -5.744 1.00 33.79 C

ANISOU 665 CZ PHE A 82 4254 4389 4196 197 145 203 C

ATOM 666 N CYS A 83 63.337 -38.791 -5.425 1.00 35.53 N

ANISOU 666 N CYS A 83 4471 4615 4413 176 117 175 N

ATOM 667 CA CYS A 83 61.879 -38.960 -5.524 1.00 55.90 C

ANISOU 667 CA CYS A 83 7050 7200 6991 181 121 181 C

ATOM 668 C CYS A 83 61.332 -37.537 -5.259 1.00 48.88 C

ANISOU 668 C CYS A 83 6132 6340 6100 265 163 240 C

ATOM 669 O CYS A 83 61.949 -36.777 -4.512 1.00 50.54 O

ANISOU 669 O CYS A 83 6344 6544 6313 262 165 239 O

ATOM 670 CB CYS A 83 61.343 -40.122 -4.596 1.00 2.87 C

ANISOU 670 CB CYS A 83 332 481 275 174 114 172 C

ATOM 671 SG CYS A 83 61.739 -41.776 -5.153 1.00212.79 S

ANISOU 671 SG CYS A 83 26919 27069 26861 166 105 162 S

ATOM 672 N ASP A 84 60.251 -37.131 -5.925 1.00 46.73 N

ANISOU 672 N ASP A 84 5887 6042 5827 199 138 202 N

ATOM 673 CA ASP A 84 59.894 -35.684 -6.003 1.00 53.97 C

ANISOU 673 CA ASP A 84 6774 6990 6743 291 187 268 C

ATOM 674 C ASP A 84 59.468 -34.966 -4.713 1.00 54.16 C

ANISOU 674 C ASP A 84 6797 6968 6812 239 140 198 C

ATOM 675 O ASP A 84 59.898 -33.835 -4.448 1.00 54.40 O

ANISOU 675 O ASP A 84 6861 7005 6804 211 158 221 O

ATOM 676 CB ASP A 84 58.829 -35.479 -7.062 1.00 52.17 C

ANISOU 676 CB ASP A 84 6574 6736 6511 218 157 225 C

ATOM 677 CG ASP A 84 59.320 -35.845 -8.416 1.00 59.41 C

ANISOU 677 CG ASP A 84 7456 7647 7469 252 143 207 C

ATOM 678 OD1 ASP A 84 60.375 -35.284 -8.783 1.00 61.87 O

ANISOU 678 OD1 ASP A 84 7770 7956 7782 252 144 207 O

ATOM 679 OD2 ASP A 84 58.683 -36.697 -9.087 1.00 57.64 O

ANISOU 679 OD2 ASP A 84 7230 7428 7243 253 141 207 O

--
Sebastiano Pasqualato, PhD
Crystallography Unit

IFOM-IEO Campus

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