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An efficient general-purpose least-squares refinement program for macromolecular structures
A package of programs has been developed for efficient restrained least-squares refinement of macromolecular crystal structures. The package has been designed to be as flexible and general purpose asExpand
The Limits of Interpretation
The standard method of refining a macromolecular model uses both automated and manual methods. This combination allows the best abilities of both the computer and the human to be applied to theExpand
Lessons from the lysozyme of phage T4
An overview is presented of some of the major insights that have come from studies of the structure, stability, and folding of T4 phage lysozyme, including melting temperatures, crystallographic data, Protein Data Bank access codes, and references to the original literature. Expand
TNT refinement package.
  • D. Tronrud
  • Computer Science, Medicine
  • Methods in enzymology
  • 1997
Publisher Summary The scope of TNT is to optimize atomic coordinates with respect to a series of observations, usually diffraction data and ideal stereochemistry. It also provides information to aidExpand
Structure and X-ray amino acid sequence of a bacteriochlorophyll A protein from Prosthecochloris aestuarii refined at 1.9 A resolution.
The structure of the water-soluble bacteriochlorophyll a protein (Bchl protein) from the green photosynthetic bacterium Prosthecochloris aestuarii has been refined at 1.9 A resolution to aExpand
The structural basis for the difference in absorbance spectra for the FMO antenna protein from various green sulfur bacteria
A new analysis of the previously published X-ray data for the Chlorobaculum tepidum FMO shows the presence of a Bacteriochlorophyll-a molecule in an equivalent location but with a chemical attachment from only one side, which is shown to be predictive of the spectral type of the FMO. Expand
High resolution refinement of β‐galactosidase in a new crystal form reveals multiple metal‐binding sites and provides a structural basis for α‐complementation
A new, orthorhombic form with one tetramer per asymmetric unit that has permitted refinement of the structure of Escherichia coli β‐galactosidase at 1.7 Å resolution is described and provides a structural basis for the phenomenon of α‐complementation. Expand
Conjugate-direction minimization: an improved method for the refinement of macromolecules.
  • D. Tronrud
  • Physics, Medicine
  • Acta crystallographica. Section A, Foundations of…
  • 1 November 1992
A novel method of function minimization that combines the power of the diagonal approximation to the normal matrix with conjugate directions is described. This method approaches closer to the localExpand
Knowledge-Based B-Factor Restraints for the Refinement of Proteins
A new type of restraint for the B factors of atoms in low- to-moderate resolution models of proteins is proposed. This restraint incorporates the knowledge that the B factors of two atoms bonded toExpand
Refinement of the Structure of a Water-Soluble Antenna Complex from Green Photosynthetic Bacteria by Incorporation of the Chemically Determined Amino Acid Sequence
The green photosynthetic bacterium Prosthecochloris aestuarii contains a water-soluble chlorophyllcontaining protein that forms part of the lightgathering antenna complex, and Fenna and co-workers determined the amino acid sequence of the Bchla protein, making it a trimer of three identical subunits. Expand