SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
分子量: 25888.586 Da / 分子数: 1 / 断片: CATALYTIC DOMAIN RESIDUES 31-254 / 由来タイプ: 組換発現 詳細: THE CRYSTAL STRUCTURE REPRESENTS A COMPLEX WITH A MIXED BETA-1,3-1,4-GLUCAN. THE BETA-1,3 LINKAGE IS LOCATED BETWEEN THE TWO CELLOBIOSE UNITS IN THE TETRAOSE LIGAND INDICATING A ...詳細: THE CRYSTAL STRUCTURE REPRESENTS A COMPLEX WITH A MIXED BETA-1,3-1,4-GLUCAN. THE BETA-1,3 LINKAGE IS LOCATED BETWEEN THE TWO CELLOBIOSE UNITS IN THE TETRAOSE LIGAND INDICATING A TRANSGLYCOSYLATION REACTION TAKING PLACE IN THE SOAKING EXPERIMENT 由来: (組換発現) HUMICOLA GRISEA (菌類) / 発現宿主: ASPERGILLUS NIGER (黒麹菌) / 参照: UniProt: Q8NJY3, cellulase
マシュー密度: 1.8 Å3/Da / 溶媒含有率: 31.7 % 解説: INITIAL MODEL WAS PRODUCED BY RIGID BODY REFINEMENT USING THE APO PROTEIN STRUCTURE PDB ENTRY 1OLR
結晶化
pH: 3.1 詳細: CRYSTALS GREW FROM A PROTEIN STOCK SOLUTION CONTAINING 1MG/ML PROTEIN IN 0.05 M BIS TRIS PROPANE AND 0.05 M AMMONIUM ACETATE, PH 8 CRYSTALS WERE CRYOPROTECTED IN UNBUFFERED 50% MME PEG 2000
プロトコル: SINGLE WAVELENGTH / 単色(M)・ラウエ(L): M / 散乱光タイプ: x-ray
放射波長
波長: 0.933 Å / 相対比: 1
反射
解像度: 1.671→47.673 Å / Num. obs: 24865 / % possible obs: 100 % / 冗長度: 12.6 % / Rmerge(I) obs: 0.112 / Net I/σ(I): 25.8
反射 シェル
解像度: 1.7→1.74 Å / Rmerge(I) obs: 0.367 / Mean I/σ(I) obs: 4.8 / % possible all: 97.8
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解析
ソフトウェア
名称
バージョン
分類
REFMAC
5.1.24
精密化
DENZO
データ削減
SCALEPACK
データスケーリング
精密化
構造決定の手法: OTHER / 解像度: 1.67→47.67 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.948 / 交差検証法: THROUGHOUT / ESU R: 0.1 / ESU R Free: 0.1 / 立体化学のターゲット値: MAXIMUM LIKELIHOOD 詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THIS ENTRY CONTAINS ATOMS WITH OCCUPANCY OF 0.00 FOR WHICH THE B-FACTORS HAVE BEEN REFINED. ATOMS ARE ASSIGNED REDUCED OCCUPANCIES WHEN ...詳細: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THIS ENTRY CONTAINS ATOMS WITH OCCUPANCY OF 0.00 FOR WHICH THE B-FACTORS HAVE BEEN REFINED. ATOMS ARE ASSIGNED REDUCED OCCUPANCIES WHEN ELECTRON DENSITY IS WEAK OR ATOMS HAVE PARTIAL OCCUPANCY. THE FOLLOWING RESIDUES HAVE BEEN MODELLED WITH MULTIPLE CONFORMATIONS: A6, A146 AND A213 ALSO WATERS Z23, Z35, Z45, Z73
Rfactor
反射数
%反射
Selection details
Rfree
0.2
1030
4.1 %
RANDOM
Rwork
0.162
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-
-
obs
0.164
23833
100 %
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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: BABINET MODEL WITH MASK