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1iex

Crystal structure of barley beta-D-glucan glucohydrolase isoenzyme Exo1 in complex with 4I,4III,4V-S-trithiocellohexaose

Method: X-RAY DIFFRACTION Dmax: 89.5 Å Quality: GOOD

SAXS 散射曲线 SAXS Profile

SAXS profile for 1iex

P(r) 距离分布 P(r) Distribution

P(r) distribution for 1iex
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1. 结构基本信息 1. Structure Basics

条目编号 entry_id1iex
沉积日期 deposition_date2001-04-11
结构标题 titleCrystal structure of barley beta-D-glucan glucohydrolase isoenzyme Exo1 in complex with 4I,4III,4V-S-trithiocellohexaose
关键词 keywords2-domain fold, HYDROLASE; HYDROLASE
实验方法 methodX-RAY DIFFRACTION
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2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier25.62 Å
回转半径 Rg (电子) rg_electron25.03 Å
零角强度 I(0) i072103400.00
分子量 molecular_weight66743.0 kDa
排除体积 excluded_volume83613 ų
包络体积 envelope_volume95876 ų
水化壳体积 shell_volume31701 ų
包络直径 envelope_diameter93.4 Å
壳层 Rg shell_rg32.81 Å
包络 Rg envelope_rg25.40 Å
形状 Rg shape_rg25.02 Å
总 Rg total_rg25.84 Å
总原子数 total_atoms4686
残基数 n_residues603
球谐函数阶数 n_harmonics20
q 范围 q_range— – 0.5000 Å−1
数据点数 n_points101
壳层类型 shell_typedirectional
溶剂电子密度 solvent_density0.3340 e/ų
壳层衬度 contrast_shell0.0300 e/ų
CRYSOL 版本 crysol_version4.1.3
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3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax89.5 Å
Rg (实空间) rg_real25.64 Å
Rg 误差 (实空间) rg_real_error0.64 Å
I(0) (实空间) i0_real7.2100e+07
I(0) 误差 (实空间) i0_real_error1.0140e+06
Rg (倒空间) rg_reciprocal25.63 Å
I(0) (倒空间) i0_reciprocal72100000.0000
解质量估计 total_estimate0.8517
解质量评级 solution_quality GOOD a GOOD solution
P(r) 峰数 n_peaks2
主峰位置 r_peak_primary28.9 Å
偏度 Skewness skewness0.471
峰度 Kurtosis kurtosis-0.054
角度范围 angular_range— – 0.3100 Å−1
当前正则化参数 α current_alpha0.0000
最高正则化参数 α highest_alpha22510000.0000
实空间数据点数 n_real_points63
GNOM 版本 gnom_version4.1.3
质量判据 quality_criteria AN1: 0.000; Oscil: 0.697; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.987; Smooth: 0.989
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4. 晶体学与实验 4. Crystallography & Experiment

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5. 实体与聚合体信息 (5)

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6. 折叠分类 (SCOP + CATH) 4 domains

SCOP 2.08 (2 domains)

结构域编号 domain_idd1iexa1
类 Class classc — Alpha and beta proteins (a/b)
折叠类型 Fold foldc.1 — TIM beta/alpha-barrel
超家族 Superfamily superfamilyc.1.8 — (Trans)glycosidases
家族 Family familyc.1.8.7 — NagZ-like
结构域编号 domain_idd1iexa2
类 Class classc — Alpha and beta proteins (a/b)
折叠类型 Fold foldc.23 — Flavodoxin-like
超家族 Superfamily superfamilyc.23.11 — Beta-D-glucan exohydrolase, C-terminal domain-like
家族 Family familyc.23.11.1 — Beta-D-glucan exohydrolase, C-terminal domain-like

CATH v4.4 (2 domains)

结构域编号 domain_id1iexA01
类 Class class3 — Alpha Beta
架构 Architecture architecture20 — Alpha-Beta Barrel
拓扑 Topology topology20 — TIM Barrel
同源超家族 H-superfamily homologous superfamily300 — Glycoside hydrolase, family 3, N-terminal domain
结构域编号 domain_id1iexA02
类 Class class3 — Alpha Beta
架构 Architecture architecture40 — 3-Layer(aba) Sandwich
拓扑 Topology topology50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily1700 — Glycoside hydrolase family 3 C-terminal domain
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7. 引用文献 (1)

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8. 文件与曲线 (10)