Dear All,

I am refining a structure with diffraction to 2.2A resolution and 95 % overall completeness. Now the Rs are at 18% and 23%, respectively. But the program failed to refine B factors for several ligands, atoms had high B factors while showing positive Fo-Fc map around them. Occupancy was set to 1 and I also tried to reset B to mean B of the whole PDB. Any of you seeing this phenomenon? Thanks!

Shown below is HEPES that has high B factor and positive density around it after refinement:

Best regards,

Tongqing

Tongqing Zhou, Ph.D.

Co-head and Staff Scientist

Structural Biology Section

Vaccine Research Center, NIAID/NIH

Building 40, Room 4609B

40 Convent Drive, MSC3027

Bethesda, MD 20892

(301) 761-7068 (Tel)

(301) 793-0794 (Cell)

(301) 480-2658 (Fax)

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