B iso average versus B wilson
Dear All, I have a 1.12 A refined structure with and average B of 11.5 but the wilson B is 6. There are a couple of highly mobile loops and water molecules in the structure that are increasing the average B. What is an acceptable difference between wilson B and average B? Thank you, Emily
Hi Emily, - is it X-ray data set? - are you deriving average B from a well refined model? - what are R-factors? Overall and per resolution shell? Use can use it as a guide, page 25: http://phenix-online.org/presentations/latest/pavel_validation.pdf The problem with the plot is that there is no error bars shown.. I don't think there exists a tabulated guide of acceptable differences between mean and Wilson B. Pavel On 7/21/14, 5:34 PM, Emily Golden wrote:
Dear All,
I have a 1.12 A refined structure with and average B of 11.5 but the wilson B is 6. There are a couple of highly mobile loops and water molecules in the structure that are increasing the average B. What is an acceptable difference between wilson B and average B?
Thank you,
Emily
I think this is very expectable. The Wilson B is calculated from the high-resolution end of the Wilson plot, where the disorderd loops hardly contibute, so it overweights the well-ordered atoms that diffract strongly to high resolution. The average atomic B weights every atom equally so the average is more representative of all the atoms including the disordered ones. eab On 07/21/2014 08:34 PM, Emily Golden wrote:
Dear All,
I have a 1.12 A refined structure with and average B of 11.5 but the wilson B is 6. There are a couple of highly mobile loops and water molecules in the structure that are increasing the average B. What is an acceptable difference between wilson B and average B?
Thank you,
Emily
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participants (3)
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Edward A. Berry -
Emily Golden -
Pavel Afonine