Small molecule crystallography
 
 
Saturn 724+ Application Byte

 

Analysis of a metal enzyme cluster

The [8Fe-7S] core of the P-clusters in nitrogenases is unique among the known [Fe-S] clusters which are essential to electron-transfer processes in nature. The [8Fe-7S] cluster has been thought unstable and to exist only in protein environments. This unusual [8Fe-7S] structure can be self-assembled from the reaction of Fe(II) bis-amide, tetramethylthiourea, 2,4,6-triisopropylbenzenethiol, and elemental sulfur in a specific mole ratio. The structure of the complex isolated therefrom closely resembles that of the reduced form (PN) of the P-clusters, while the 6Fe(II)2Fe(III) oxidation state was manifested by the Mössbauer study.

Reference:

Ohki, Y., Sunada, Y., Honda, M., Katada, M., and Tatsumi, K., Synthesis of the P-Cluster Inorganic Core of Nitrogenases, J. Am. Chem. Soc., 125, 4052-4053 (2002) [abstract]

Compound:

[{N(SiMe3)2}{SC(NMe2)2}Fe4S3]26-S){μ-N(SiMe3)2}2

Formula

C41H104Fe8N8S9Si8

Formula weight:

1669.33

Crystal size:

0.30 × 0.20 × 0.20 mm

Space group:

P21/c

Unit cell:

a=14.825(2) Å
b=10.574(1) Å
c=24.9363(6) Å
β=100.6241(5)°
V=3842.2(6) Å3
Z=2

Radiation:

MoKα

Data collection temperature:

193K

Source:

ultraX 18

Detector:

Saturn CCD

Data provided by Professor Kazuyuki Tatsumi, Nagoya University, Research Center for Materials Science