On the Application of the Minimal Principle to Solve Unknown Structures

Miller, Russ; DeTitta, George T.; Jones, R. H.; Langs, D. A.; Weeks, Charles M.; Hauptman, H.

doi:10.1126/science.8451639

Cited by 164 publications

(103 citation statements)

References 9 publications

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“…with reflection intensities and phases). A few algorithms, such as the shake-and-bake modification to direct methods [17], the charge-flipping algorithm that was introduced only recently [18], and the zeolite-specific program Focus [19], alternate between the two spaces and can therefore benefit from the individual strengths of both.…”

Section: Structure Determination From Powder Diffraction Datamentioning

confidence: 99%

Electron crystallography as a complement to X-ray powder diffraction techniques

McCusker¹,

Baerlocher²

2013

Zeitschrift für Kristallographie - Crystalline Materials

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Abstract. Electron microscopy techniques yield information for crystal structure analysis that is remarkably complementary to that obtained from X-ray powder diffraction data. Structures of polycrystalline materials that resist solution by either method alone can sometimes be solved by combining the two. For example, the intensities extracted from an X-ray powder diffraction pattern are kinematical and can be interpreted easily, while those obtained from a typical selected area electron diffraction (SAED) or precession electron diffraction (PED) pattern are at least partially dynamical and therefore more difficult to use directly. On the other hand, many reflections in a powder diffraction pattern overlap and only the sum of their intensities can be measured, while those in an electron diffraction pattern are from a single crystal and therefore well separated in space. Although the intensities obtained from either SAED or PED data are less reliable than those obtained with Xrays, they can be used to advantage to improve the initial partitioning of the intensities of overlapping reflections. However, it is the partial crystallographic phase information that can be extracted either from high-resolution transmission electron microscopy (HRTEM) images or from PED data that has proven to be particularly useful in combination with high-resolution X-ray powder diffraction data. The dual-space (reciprocal and real space) structure determination programs Focus and Superflip have been shown to be especially useful for combining the two different types of data.

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Section: Structure Determination From Powder Diffraction Datamentioning

confidence: 99%

Electron crystallography as a complement to X-ray powder diffraction techniques

McCusker¹,

Baerlocher²

2013

Zeitschrift für Kristallographie - Crystalline Materials

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“…Se-atom positions were located using direct methods and the program SnB (Miller et al, 1994), which implements Hauptman's Shake-and-Bake procedure (Miller et al, 1993). First, the anomalous-scattering contributions to the structure-factor magnitudes, F a , were estimated using the MADSYS programs with locally scaled data (Hendrickson, 1985).…”

Section: Location Of the Se-atom Positionsmentioning

confidence: 99%

Purification, crystallization and preliminary X-ray diffraction data from selenomethionine glycinamide ribonucleotide synthetase

Weaver

Wang

Ealick

1999

Acta Crystallogr D Biol Cryst

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In this study, the overexpression, puri®cation and crystallization of selenomethionine (SeMet) incorporated glycinamide ribonucleotide synthetase (GAR-syn) from Escherichia coli are reported. The overexpression of SeMet GAR-syn was placed under the control of the isopropylthio--galactoside (IPTG) inducible T7 RNA-polymerase system. The newly developed construct contained a removable histidine tag on the amino terminus of GAR-syn, which allowed rapid puri®cation using metal-chelate chromatography techniques. The SeMet GAR-syn crystals were grown by hangingdrop vapor diffusion and belong to the space group P2 1 2 1 2 1 with unitcell parameters a = 56.2, b = 62.4 and c = 129.8 A Ê and a single monomer in the asymmetric unit. The crystals diffract to 1.6 A Ê resolution and have led to the determination of multiple-wavelength anomalous diffraction phases to 2.2 A Ê resolution.

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“…In the early years, most researchers used traditional direct methods (Ladd & Palmer, 1980;Hauptman, 1986;Woolfson, 1987;Miller et al, 1993;Weeks et al, 1995) and the Patterson method (Clear®eld et al, 1984;Att®eld et al, 1986;Lightfoot et al, 1987Lightfoot et al, , 1992Loue È r & Loue È r, 1987;Loue È r et al, 1995), which try to reconstruct the experimentally non-direct accessible phase information to determine small molecular structures from X-ray singlecrystal and powder diffraction data. More recently, the problem has also been considered in coordinate space.…”

Section: Introductionmentioning

confidence: 99%

Energy landscape paving for X-ray structure determination of organic molecules

Hsu¹,

Lin²,

Hansmann³

2002

Acta Cryst Sect A

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The ef®ciency of a recently proposed novel global optimization method, energy landscape paving (ELP), is evaluated with regard to the problem of crystal structure determination from simulated X-ray diffraction data comprising integrated diffraction intensities. The new approach has been tested using the example of 9-(methylamino)-1H-phenalen-1-one 1,4-dioxan-2-y1 hydroperoxide solvate (C 14 H 11 NO Á C 4 H 8 O 4 ). The results indicate that, for this example, ELP outperforms standard techniques such as simulated annealing.

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On the Application of the Minimal Principle to Solve Unknown Structures

Cited by 164 publications

References 9 publications

Electron crystallography as a complement to X-ray powder diffraction techniques

Electron crystallography as a complement to X-ray powder diffraction techniques

Purification, crystallization and preliminary X-ray diffraction data from selenomethionine glycinamide ribonucleotide synthetase

Energy landscape paving for X-ray structure determination of organic molecules

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