Automatic maximum entropy spectral reconstruction in NMR.
Developments in superconducting magnets, cryogenic probes, isotope labeling strategies, and sophisticated pulse sequences together have enabled the application, in principle, of high-resolution NMR spectroscopy to biomolecular systems approaching 1 megadalton. In practice, however, conventional approaches to NMR that utilize the fast Fourier transform, which require data collected at uniform time intervals, result in prohibitively lengthy data collection times in order to achieve the full resolution afforded by high field magnets. A variety of approaches that involve nonuniform sampling have been proposed, each utilizing a non-Fourier method of spectrum analysis. A very general non-Fourier method that is capable of utilizing data collected using any of the proposed nonuniform sampling strategies is maximum entropy reconstruction. A limiting factor in the adoption of maximum entropy reconstruction in NMR has been the need to specify non-intuitive parameters. Here we describe a fully automated system for maximum entropy reconstruction that requires no user-specified parameters. A web-accessible script generator provides the user interface to the system.
Mobli
Mehdi
M
Department of Molecular, Microbial, and Structural Biology, University of Connecticut Health Center, 263 Farmington Ave., Farmington, CT 06030-3305, USA.
Maciejewski
Mark W
MW
Gryk
Michael R
MR
Hoch
Jeffrey C
JC
D051339:Actin Depolymerizing Factors / Q000737:chemistry; D019277:Entropy; D020407:Internet; D009587:Nitrogen Isotopes; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D011522:Protons; D012984:Software; D012985:Software Design; D014584:User-Computer Interface
D051339:Actin Depolymerizing Factors; D009587:Nitrogen Isotopes; D011522:Protons
J Biomol NMR. 2004 Oct;30(2):175-9
15557804
J Biomol NMR. 1995 Nov;6(3):277-93
8520220
J Magn Reson. 2006 Sep;182(1):96-105
16815055
J Biomol NMR. 2001 May;20(1):49-60
11430755
J Biomol NMR. 1995 Apr;5(3):245-58
7787422
J Biomol NMR. 2005 May;32(1):55-60
16041483
J Magn Reson. 1997 Apr;125(2):332-9
9144266
J Am Chem Soc. 2006 Jul 19;128(28):9119-28
16834385
J Biomol NMR. 2003 Oct;27(2):101-13
12962120
Nat Methods. 2006 Aug;3(8):605-7
16862134
J Biomol NMR. 1994 Jul;4(4):483-90
8075537
Mol Cell. 2006 Nov 17;24(4):511-22
17114056
J Am Chem Soc. 2003 Mar 5;125(9):2382-3
12603112
J Biomol NMR. 1993 Sep;3(5):569-76
8219741
J Biomol NMR. 1996 Dec;8(4):445-52
20859778
J Am Chem Soc. 2002 Mar 6;124(9):1982-93
11866612
J Biomol NMR. 1995 Sep;6(2):135-40
8589602