J Karle
J Karle
There are relationships among the phases and magnitudes of the structure factors that have not been extensively studied regarding their potential for enhancing procedures for structure determination. These relationships arise from a special...
On the differences between X-ray and neutron thermal vibration parameters [0.03%]
关于X射线与中子散射热振动参数的差异
R H Blessing
R H Blessing
For crystal structures analyzed by both X-ray and neutron diffraction, the anisotropic mean-square displacement parameters of the non-H atoms are sometimes found to differ significantly. The differences can usually be adjusted by either: (1...
M Souhassou,E Espinosa,C Lecomte et al.
M Souhassou et al.
X-ray diffraction data for H3PO4 crystals have been measured to dmin = 0.46 A resolution, and used to model the electron-density distribution with the hydrogen structure of the crystals adopted from an earlier neutron diffraction analysis. ...
G R Moss,M Souhassou,R H Blessing et al.
G R Moss et al.
A polarized split-valence wavefunction was computed for the H3PO4 molecule at its neutron crystallographic valence geometry, and the wavefunction was used to map the molecular electron-density distribution and to simulate X-ray crystal stru...
Structures of the anticancer compounds N-(2-hydroxyethyl)-2-(3-nitro-1,2,4-triazol-1-yl)-acetamide (RB-6110) and 5-(1-aziridinyl)-3-nitro-1-(3-oxo-1-butyl)-1,2,4- triazole (RB-6162) [0.03%]
抗癌化合物N-(2-羟乙基)-2-(3-硝基-1，2，4-三唑-1-基)-乙酰胺(RB-6110)和5-(1-氮丙烷基)-3-硝基-1-(3-氧代-1-丁基)-1，2，4-三唑(RB-6162)的结构式
R McKenna,T C Jenkins,S Neidle
R McKenna
RB-6110: C6H9N5O4, Mr = 215.17, monoclinic, C2/c, a = 20.595 (3), b = 4.713 (1), c = 19.914 (4) A, beta = 110.69 (1) degree, V = 1808.3 A3, Z = 8, Dx = 1.588 Mg m-3, lambda(Cu K alpha) = 1.54178 A, mu = 0.838 mm-1, F(000) = 675, T = 298 K, ...
R Chattopadhyaya,P Chakrabarti
R Chattopadhyaya
MERLOT, a molecular replacement computer package, has been successfully used for the determination of initial phases for five different oligonucleotide structures. Two of these, CCGG and CGCGCGTTTTCGCGCG, with 316 and 323 non-H atoms respec...
Refinement of the structure of pseudoazurin from Alcaligenes faecalis S-6 at 1.55 A resolution [0.03%]
来自Alcaligenes faecalis S-6的pseudoazurin结构的改进(分辨率1.55埃)
K Petratos,Z Dauter,K S Wilson
K Petratos
The crystal structure of the redox protein pseudoazurin (123 amino acid residues; molecular weight 13,000 daltons) from Alcaligenes faecalis has been refined by fast Fourier restrained least-squares minimization. Cycles of rebuilding were c...
M Eisenstein,H Hope,T E Haran et al.
M Eisenstein et al.
The structure of the A-type duplex d(GGGCGCCC) was determined from data measured at 115 K to 2.0 A resolution. The space group, P4(3)2(1)2, is the same as for the 293 K structure; cell dimensions are a = 42.74 (4), c = 24.57 (1) A; R = 0.21...
A model for vitamin B6--amino-acid-related metal complexes. Neutron diffraction study of aqua(N-salicylideneglycinato)copper(II) hemihydrate at 130 K [0.03%]
维生素B6-氨基酸相关的金属复合物模型。130K下邻甲酰氨基苯甲醛甘氨酸合铜(II)-半 hydrate的中子衍射研究
I Bkouche-Waksman,J M Barbe,A Kvick
I Bkouche-Waksman
A neutron diffraction study of aqua(N-salicylideneglycinato)copper(II) hemihydrate, [Cu(C9H7NO3)-(H2O)].0.5H2O, Mr = 267.7, a model for vitamin B6-amino-acid-related metal complexes, has been carried out at 130 K. Least-squares refinement b...