Scaling of one-shot oscillation images with a reference data set

Abstract

Combining a least-squares procedure with the program MOSFLM, we developed a program SCLONE, which processes diffraction images that do not contain serial oscillation images and may have a few or no full reflections. After each image was processed by MOSFLM, the partialities and structure amplitudes of the reflections were estimated using a least squares method to refine the scaling factor, the relative temperature factor, the mosaic spread, cell constants, and missetting angles for each independent image. The SCLONE calculation significantly improved the quality of the intensities from the reflections obtained by the initial MOSFLM calculation and crystal structural refinement confirmed the improvement. The SCLONE calculation indicated that the reflection of the present crystal had a rocking curve that was steeper at the middle of profile and more gradual at both ends of profile than that assumed in the program MOSFLM.