Macromolecular phasing with SHELXE

Zeitschrift fur Kristallographie - Crystalline Materials - Tập 217 Số 12 - Trang 644-650 - 2002
George M. Sheldrick

Tóm tắt

Abstract SHELXE was designed to provide a simple, fast and robust route from substructure sites found by the program SHELXD to an initial electron density map, if possible with an indication as to which heavy-atom enantiomorph is correct. This should be understood as a small contribution to high-throughput structural genomics. The new sphere of influence algorithm combined with a fuzzy solvent boundary enables some chemical knowledge to be incorporated into the density modification in a general and effective manner. In the special cases of high solvent content (greater than 0.6) or very high resolution data (better than 1.5 Å) high quality maps can be produced. This raises the possibility of a new paradigm for atomic resolution structure refinement: instead of alternating atom parameter refinement with weighted electron density maps calculated with the phases of the current model, which inevitably leads to some model bias, all model building should be based on the model free experimental density map!

Từ khóa


Tài liệu tham khảo

Abrahams J. P., 1997, Acta Crystallogr., 53, 371, 10.1107/S0108767397007277

Cowtan K. D., 1996, Acta Crystallogr., 52, 43, 10.1107/S0108767396095864

10.1016/S0076-6879(97)76073-7

Foadi J., 2000, Acta Crystallogr., 56, 1137

Giacovazzo C., 1997, Acta Crystallogr., 53, 789, 10.1107/S0108767397009653

Hendrickson W. A., 1970, Acta Crystallogr., 26, 136, 10.1107/S0567740870002078

10.1016/0076-6879(85)15006-8

Karle J., 1980, Quantum Biol. Symp., 7, 357

10.1038/76776

Lunin V. Y., 1993, Acta Crystallogr., 49, 530, 10.1107/S0108768192011832

10.1038/8263

Read R. J., 1986, Acta Crystallogr., 42, 140, 10.1107/S0108767386099622

Schneider T. R., 2002, Acta Crystallogr., 58, 1772, 10.1107/S0108767302000934

Shiono M., 1992, Acta Crystallogr., 48, 451, 10.1107/S010876739101471X

Terwilliger T. C., 1999, Acta Crystallogr., 55, 1872

10.1016/0076-6879(85)15009-3

Yang C., 2001, Acta Crystallogr., 57, 1480

Thông tin
Thông tin xuất bản

Zeitschrift fur Kristallographie - Crystalline Materials

Tập 217 Số 12

644-650

Thông tin tác giả