Structure and dynamics of L-selenomethionine in the solid state

被引：10
作者：
Gajda, Jaroslaw
Pacholczyk, Justyna
Bujacz, Anna
Bartoszak-Adamska, Elzbieta
Bujacz, Grzegorz
Ciesielski, Wlodzimierz
Potrzebowski, Marek J.
机构：
[1] Polish Acad Sci, Ctr Mol & Macromol Studies, PL-90363 Lodz, Poland
[2] Tech Univ Lodz, Inst Tech Biochem, PL-90924 Lodz, Poland
[3] Adam Mickiewicz Univ, Dept Chem, PL-60780 Poznan, Poland
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 51期
关键词：
D O I：
10.1021/jp063332k
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
L-selenomethionine 1 crystallizes in P2(1) space group with two molecules in the asymmetric unit. Solid-state NMR spectroscopy is used for searching of structure and dynamics of 1 in the crystal lattice. The distinct molecular motion of side chains for A and B molecules of 1 is apparent from measurements of relaxation parameters (H-1 Tau(1 rho), C-13 T-1) and analysis of CSA data (2D-PASS experiment). The C-13 delta(ii) and Se-77 delta(ii) parameters are correlated with theoretical shielding parameters obtained by means DFT GIAO calculations. Attempt to explain the mechanism of phase transition of crystals of 1 at 313K is presented.
引用
收藏
页码：25692 / 25701
页数：10
相关论文
共 69 条
[21]   Anisotropy of chemical shift and J coupling for P-31 and Se-77 in trimethyl and triphenyl phosphine selenides [J].
Grossmann, G ;
Potrzebowski, MJ ;
Fleischer, U ;
Krüger, K ;
Malkina, OL ;
Ciesielski, W .
SOLID STATE NUCLEAR MAGNETIC RESONANCE, 1998, 13 (1-2) :71-85
[22]   C-13-P-31 CROSS POLARIZATION BETWEEN ISOLATED SPIN PAIRS IN ORGANOPHOSPHORUS SUBSTANCES - INTRAMOLECULAR STRUCTURE AND INTERNUCLEAR DISTANCE DETERMINATIONS IN SPINNING SOLIDS [J].
HAGAMAN, EW ;
HO, PC ;
BROWN, LL ;
SCHELL, FM ;
WOODY, MC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (21) :7445-7450
[23]   An ab initio quantum chemical investigation of carbon-13 NMR shielding tensors in glycine, alanine, valine, isoleucine, serine, and threonine: Comparisons between helical and sheet tensors, and the effects of (x)(1) on shielding [J].
Havlin, RH ;
Le, HB ;
Laws, DD ;
deDios, AC ;
Oldfield, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (49) :11951-11958
[24]  
HESTER RK, 1975, PHYS REV LETT, V34, P993, DOI 10.1103/PhysRevLett.34.993
[25]   MAGIC-ANGLE-TURNING EXPERIMENTS FOR MEASURING CHEMICAL-SHIFT-TENSOR PRINCIPAL VALUES IN POWDERED SOLIDS [J].
HU, JZ ;
WANG, W ;
LIU, F ;
SOLUM, MS ;
ALDERMAN, DW ;
PUGMIRE, RJ ;
GRANT, DM .
JOURNAL OF MAGNETIC RESONANCE SERIES A, 1995, 113 (02) :210-222
[26]   Cryo-cooling in macromolecular crystallography: advantages, disadvantages and optimization [J].
Juers, DH ;
Matthews, BW .
QUARTERLY REVIEWS OF BIOPHYSICS, 2004, 37 (02) :105-119
[27]  
KAUPP M, 2004, CALCULATION NMR EPR
[28]   Selenium chemistry with DFT:: molecular structures and 77Se NMR shielding constants [J].
Keal, TW ;
Tozer, DJ .
MOLECULAR PHYSICS, 2005, 103 (6-8) :1007-1011
[29]   NUCLEAR MAGNETIC-RESONANCE STUDIES OF AMINO-ACIDS AND PROTEINS - SIDE-CHAIN MOBILITY OF METHIONINE IN THE CRYSTALLINE AMINO-ACID AND IN CRYSTALLINE SPERM WHALE (PHYSETER-CATODON) MYOGLOBIN [J].
KENIRY, MA ;
ROTHGEB, TM ;
SMITH, RL ;
GUTOWSKY, HS ;
OLDFIELD, E .
BIOCHEMISTRY, 1983, 22 (08) :1917-1926
[30]   UNIT CELLS AND SPACE GROUPS OF L-METHIONINE, L-BETA-PHENYLALANINE, AND DL-TYROSINE [J].
KHAWAS, B .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1970, B 26 (DEC15) :1919-&
1234567