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Sample From User

How the NMR Lab works currently?. Sample From User. Collect NMR Data by users. Structure Calc. & Display. Maintain NMRs Develop Methods Train Users. Schedule Set up Experiments Data transfer. Maintain Software Instruction. What kinds of high-field NMR we have in IBMS ?.

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Sample From User

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  1. How the NMR Lab works currently? Sample From User Collect NMR Data by users Structure Calc. & Display • Maintain NMRs • Develop Methods • Train Users • Schedule • Set up Experiments • Data transfer • Maintain Software • Instruction

  2. What kinds of high-field NMR we have in IBMS ? • Probes:5mm • 1H 5mm probe • 1H/19F 5mm probe • 1H/Broad band Reverse 5mm probe • 1H/15N/13C 5mm probe • TXI (1H/13C/31P) 5mm with Z gradient • TXI (1H/13C/15N) 5mm with XYZ gradient • Probes: 8mm • TXI (1H/13C/15N) 8mm with Z gradient • Probes: 10mm • 1H 10mm probe • 1H /19F 10mm probe • 1H /Broad band 10mm probe Bruker Avance 600 with XYZ gradient unit (more than 99% used)

  3. Bruker AMX500 with Z gradient unit (more than 98% used) • Probes:5mm • TXI (1H/13C/15N) 5mm with Z gradient

  4. What we have done for NMR users? Information on web homepage for user’s information Schedule on the web spectrometer reservation Simple Operation Manual step by step instruction Useful Experiments 1D, 2D, 3D, 4D homo-, hetero- nuclear Parameters setting expt/proc. parameter setting with pp NMR related Software update and short instruction NMR Experiments Data Processing Structure Calc. Display & Analysis

  5. Examples of Standard Experiments Green: available for both AVA600 & AMX500 Black: only available at AVA 600 1D with/without gradient 2D homo with/without gradient COSY, TOCSY, NOESY, ROESY 2D heter HSQC, TROSY , dynamics (T1/T2/NOE/CPMG…) 3D tocsy type TOCSY-HSQC, H(CC)(CO)NH, CC(CO)NH, HCCH-TOCSY 3D noesy type NOESY-HSQC 3D triple resonance for assignment HNCA, HN(CO)CA, HNCO, HN(CA)CO, HNCACB, CBCANH, CBCA(CO)NH, HBHANH, HBHA(CO)NH 3D J-coupling HNHA, HNCA-J, HNHB, HACAHB 4D noesy type 13C-HMQC-NOESY-15N-HSQC

  6. Example of currently available software NMR data processing software XWINNMR(process NMR data on IRIX 6.X & Linux ) License only available for older version nmrPipe(process NMR data on IRIX6.X & Linux) NMR data analysis software AURELIA(analyze NMR data on IRIX 6.X & Linux ) License only available for older version nmrDraw (analyze NMR data on IRIX 6.X & Linux ) nmrView(analyze NMR data on IRIX 6.X & Linux ) Sparky (analyze NMR data on Linux)

  7. Structure Calculation program and software CSI Chemical Shift Index(making consensus plot on IRIX) TALOS(dihedral angles prediction on IRIX 6.X & Linux) XPLOR(structure calculation on IRIX) CNS(structure calculation on IRIX6.X & Linux) ARIA(auto NOE assign and structure calculation on IRIX6.X & Linux) Structure display & analysis software INSIGHT II (on IRIX , license from computer center) MOLMOL ( on IRIX & Linux) MOLSCRIPT ( on IRIX) PROCHECK(structure analysis on IRIX) GRASP(on IRIX) VINCE(for making NOE connective plot on IRIX)

  8. NMR dynamics • MODELFREE( on IRIX, Linux & Euler ) • NMR data transfer • sFTP (with security) • ZIP drive (for personal computer) • Compact Disk

  9. What will/should be new in the High-field Biomacromolecular Solution NMR core facility? • More instruments and probes • upgraded AVA500, AVA600, US800s, Cryoprobes • More NMR users • More new/updated experimental methods for biomacromolecules • develop new experiment to fit user’s requirement • More software development • NMR applications (software manager) • New operating service • Operators to collect standard experiments • Others from your suggestion • Thank You!

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