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Error estimates in the determination of rigid body displacements in protein crystals |
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| Authors: | Simon A. Butler Gillian W. Harris David S. Moss Beatrice A. Gorinsky Margaret J. Adams Sheila Gover |
| Affiliation: | (1) Department of Crystallography, Birkbeck College, Malet Street, WC1E 7HX London, UK;(2) Laboratory of Molecular Biophysics, Oxford University, Rex Richards Building, South Parks Road, OX1 3QU Oxford, UK;(3) Present address: AFRC Institute of Food Research, Earley Gate, Whiteknights Road, RG6 2EF Reading, England |
| Abstract: | We report the estimation of random errors in the refinement of the rigid body displacements of the  -helices of the enzyme 6-phosphogluconate dehydrogenase. Least-squares refinement of the TLS parameters of the helices has been carried out using X-ray reflection data of 2.1 Å resolution, resulting in anR-factor of 19.5%. Standard deviations were estimated from the normal matrix. The results show that the translational mean-square displacements of nearly all the helices are significant at this resolution. However the libration parameters are only significant when the helices have at least four turns. Screw-rotation tensor values cannot be determined at this resolution. |
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