Abstract: A method is provided for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule, such as a protein, from X-ray diffraction data, the method comprising: employing computer executable logic to perform multiple molecular replacement searches on X-ray diffraction data of the target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches; and employing computer executable logic to compare solutions from the multiple molecular replacement searches, the comparison producing data from which biomolecule structures can be identified as having superior structural identity with the target biomolecule as compared to the other biomolecule structures in the group.

Abstract: The invention provides a crystal of ketopantoate hydroxymethyl-transferase (KPHMT) having a monoclinic space group P21, and unit cell dimensions of a=86.1±0.2 Å, b=157.2±0.2 Å, c=100.2±0.2 Å and &bgr;=97.4±0.2°. The crystal is further characterised by the three dimensional atomic coordinates of Table 1. The invention also provides the use of such crystals and the Table of coordinates in computer modelling applications, for example in drug discovery.

Abstract: The invention provides a crystal of pantothenate synthetase (PS). The crystal may be characterized by the three dimensional atomic coordinates of Table 1. The invention also provides the use of such crystals and the Table of coordinates in computer modelling applications, for example in drug discovery.

Abstract: A method of identifying an agent compound (such as an inhibitor) which modulates asparate decarboxylase (ADC) activity. The method comprises the steps of: a) providing a model of a binding cavity of ADC, said model including at least one of binding site nos. 1 and 9 defined by Table 2; b) providing the structure of said agent compound; c) fitting the candidate agent compound to said binding cavity, including determining the interactions between the candidate agent compound and at least one of binding site nos. 1 and 9; and d) selecting the candidate agent compound.

Abstract: A crystal of pantothenate synthetase (PS) has a monoclinic space group P21 and unit cell dimensions of a=66.0±0.2 Å, b=78.1±0.2 Å, c=77.1±0.2 Å and &bgr;=103.7±0.

Abstract: A method is provided for identifying a search model to use in molecular replacement for determining a structure of a target biomolecule, such as a protein, from X-ray diffraction data, the method comprising: employing computer executable logic to perform multiple molecular replacement searches on X-ray diffraction data of the target biomolecule where a group of different biomolecule structures are used as search models for the multiple molecular replacement searches; and employing computer executable logic to compare solutions from the multiple molecular replacement searches, the comparison producing data from which biomolecule structures can be identified as having superior structural identity with the target biomolecule as compared to the other biomolecule structures in the group.

Abstract: A crystal of pantothenate synthetase (PS) has a monoclinic space group P21 and unit cell dimensions of a=66.0±0.2 Å, b=78.1±0.2 Å, c=77.1±0.2 Å and &bgr;=103.7±0.2°.