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Hi,
I am refining (only Refmac5 yet) a protein structure, with only ~ 300
aa. Resolution is 2.7 angs, and currently Rw/Rf = 0.24/0.30. The
structure was solved by molecular replacement (MolRep) and followed by
Rigid Body in Refmac. Then, just after the first Restrained Refinement,
many ( ~50 %) of the residues display Bfact (much) lower than 10. Ive
not limited B values in Geometric Parameters.
It looks like this:
(...)
ATOM 58 SG CYS L 1 5.237 27.164 8.176 1.00
4.25 S
ATOM 59 C CYS L 1 3.315 29.336 9.465 1.00
10.98 C
ATOM 60 O CYS L 1 4.293 30.073 9.346 1.00
10.15 O
ATOM 61 N GLY L 2 2.699 29.176 10.613 1.00
9.73 N
ATOM 62 CA GLY L 2 3.306 29.641 11.852 1.00
8.58 C
ATOM 63 C GLY L 2 3.230 31.146 12.060 1.00
8.23 C
ATOM 64 O GLY L 2 3.788 31.688 13.059 1.00
8.20 O
ATOM 65 N LEU L 3 2.544 31.853 11.163 1.00
7.13 N
ATOM 66 CA LEU L 3 2.246 33.274 11.479 1.00
7.26 C
ATOM 67 CB LEU L 3 2.572 34.182 10.302 1.00
5.28 C
(...)
ATOM 575 C TRP H 51 -3.246 17.631 8.261 1.00
2.00 C
ATOM 576 O TRP H 51 -2.823 18.818 8.621 1.00
3.02 O
ATOM 577 N VAL H 52 -3.571 16.666 9.095 1.00
3.36 N
ATOM 578 CA VAL H 52 -3.641 16.810 10.540 1.00
2.67 C
ATOM 579 CB VAL H 52 -4.958 16.416 10.969 1.00
3.24 C
ATOM 580 CG1 VAL H 52 -4.900 16.110 12.466 1.00
5.29 C
ATOM 581 CG2 VAL H 52 -5.979 17.462 10.474 1.00
2.00 C
ATOM 582 C VAL H 52 -2.649 15.838 11.087 1.00
2.03 C
ATOM 583 O VAL H 52 -2.319 14.812 10.526 1.00
2.00 O
ATOM 584 N LEU H 53 -2.105 16.275 12.193 1.00
4.68 N
ATOM 585 CA LEU H 53 -0.971 15.558 12.885 1.00
4.86 C
(...)
ATOM 2107 CZ2 TRP H 215 8.165 7.578 27.554 1.00
2.00 C
ATOM 2108 C TRP H 215 3.272 10.301 28.667 1.00
2.00 C
ATOM 2109 O TRP H 215 3.599 11.502 28.903 1.00
2.00 O
ATOM 2110 N GLY H 216 3.337 9.379 29.600 1.00
2.00 N
ATOM 2111 CA GLY H 216 3.906 9.753 30.906 1.00
2.00 C
ATOM 2112 C GLY H 216 3.270 9.050 32.052 1.00
2.00 C
ATOM 2113 O GLY H 216 2.553 8.055 31.873 1.00
2.00 O
ATOM 2114 N GLU H 217 3.573 9.553 33.246 1.00
2.00 N
ATOM 2115 CA GLU H 217 3.207 8.919 34.508 1.00
2.00 C
ATOM 2116 CB GLU H 217 4.269 7.949 34.971 1.00
2.00 C
Density is pretty good for all residues except about 4 in the
beggining (not a problem).
Assuming that this is not a Boze-Einstein condensate since it was
collected under 100 kelvin vapor nitrogen stream :-) , what could be
happening ?
Thanks in advance,
Mauricio
