#241 - 2020年1月 20年の分子を振り返って (Twenty Years of Molecules) 類似性 (1)
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集合体
登録構造単位
A: Cytosine-specific methyltransferase B: DNA (5'-D(*CP*CP*AP*CP*AP*TP*GP*(C37)P*GP*CP*TP*GP*AP*A)-3') C: DNA (5'-D(*GP*TP*TP*CP*AP*GP*(5CM)P*GP*CP*AP*TP*GP*TP*G)-3') ヘテロ分子
AUTHORS STATE THAT THE BIOLOGICAL UNIT CONTAINS PROTEIN CHAIN A, AND DNA STRANDS B AND C. THE TRIMER (ACCORDING TO PDB CONVENTIONS) IS A COMPLEX OF THE MONOMERIC METHYLTRANSFERASE WITH ITS SUBSTRATE, DOUBLE STRANDED DNA.
解像度: 2.15→38.6 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.935 / 交差検証法: THROUGHOUT / ESU R: 0.214 / ESU R Free: 0.176 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: (1) THE CRYSTAL WAS GROWN IN THE PRESENCE OF A SAMPLE THAT WAS LABELLED AS S-ADENOSYL-METHIONINE (SAM), BUT APPEARS TO HAVE BEEN DEGRADED TO S-ADENOSYL-HOMOCYSTEINE (SAH) EITHER PRIOR TO OR ...詳細: (1) THE CRYSTAL WAS GROWN IN THE PRESENCE OF A SAMPLE THAT WAS LABELLED AS S-ADENOSYL-METHIONINE (SAM), BUT APPEARS TO HAVE BEEN DEGRADED TO S-ADENOSYL-HOMOCYSTEINE (SAH) EITHER PRIOR TO OR DURING CRYSTALLIZATION. PROGRAM CNS HAS BEEN USED FOR DNA REFINEMENT. NO SUGAR PUCKER CONSTRAINTS HAVE BEEN APPLIED. (2) THE MODELLED S-ADENOSYLHOMOCYSTEINE (SAH) IS UNCERTAIN. ITS BINDING SITE MIGHT BE OCCUPIED IN PART BY S-ADENOSYLMETHIONINE (SAM) OR THE SAM DEGRADATION PRODUCT 5 -METHYLTHIOADENOSINE (MTA) (FROM SCISSION OF SAM TO MTA AND HOMOSERINE LACTONE). THE DISTANCE BETWEEN CYS135 S AND C6 OF THE SUBSTRATE CYTOSINE BASE IS INTERMEDIATE BETWEEN A NON-COVALENT AND A COVALENT BOND. A DISTANCE BELOW THE VAN DER WAALS LIMIT SUGGESTS THAT SLIGHT DEVIATIONS FROM THE PLANARITY OF THE DNA BASE SHOULD OCCUR. AS THE RESOLUTION OF THE X-RAY DATA IS INSUFFICIENT TO DETECT SUCH DEVIATIONS, THEY WERE NOT MODELLED. (3) HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. TLS REFINEMENT HAS BEEN USED.
Rfactor
反射数
%反射
Selection details
Rfree
0.21631
1729
5 %
RANDOM
Rwork
0.17632
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all
0.17832
34274
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obs
0.17832
34274
98.96 %
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溶媒の処理
イオンプローブ半径: 0.8 Å / 減衰半径: 0.8 Å / VDWプローブ半径: 1.4 Å / 溶媒モデル: MASK