How the NMR Lab works currently Sample From

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

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

Bruker AMX 500 (more than 98% used) with Z gradient unit Probes : 5 mm • TXI (1 H/13 C/15 N) 5 mm with Z gradient

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

Examples of Standard Experiments Green: available for both AVA 600 & AMX 500 Black: only available at AVA 600 1 D with/without gradient 2 D homo 3 D triple resonance for assignment HNCA, HN(CO)CA, with/without gradient HNCO, HN(CA)CO, COSY, TOCSY, NOESY, ROESY HNCACB, CBCANH, 2 D heter CBCA(CO)NH, HBHANH, HSQC, TROSY , HBHA(CO)NH dynamics (T 1/T 2/NOE/CPMG…) 3 D J-coupling 3 D tocsy type TOCSY-HSQC, H(CC)(CO)NH, CC(CO)NH, HCCH-TOCSY 3 D noesy type NOESY-HSQC HNHA, HNCA-J, HNHB, HACAHB 4 D noesy type 13 C-HMQC-NOESY-15 N-HSQC

Example of currently available software NMR data processing software XWINNMR (process NMR data on IRIX 6. X & Linux ) License only available for older version nmr. Pipe (process NMR data on IRIX 6. X & Linux) NMR data analysis software AURELIA (analyze NMR data on IRIX 6. X & Linux ) License only available for older version nmr. Draw (analyze NMR data on IRIX 6. X & Linux ) nmr. View (analyze NMR data on IRIX 6. X & Linux ) Sparky (analyze NMR data on Linux)

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 IRIX 6. X & Linux) ARIA (auto NOE assign and structure calculation on IRIX 6. 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)

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

What will/should be new in the High-field Biomacromolecular Solution NMR core facility? • More instruments and probes upgraded AVA 500, AVA 600, US 800 s, 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!