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1ixu

Solution structure of marinostatin, a protease inhibitor, containing two ester linkages

Method: SOLUTION NMR D_max: 34.3 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

P(r) distribution for 1ixu

下载 Download SAXS (.dat) P(r) (.pr.out) CIF

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1ixu
沉积日期 deposition_date	2002-07-04
结构标题 title	Solution structure of marinostatin, a protease inhibitor, containing two ester linkages
关键词 keywords	PROTEASE INHIBITOR, ESTER LINKAGE, Protein Binding; PROTEIN BINDING
实验方法 method	SOLUTION NMR

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2. SAXS 参数 (CRYSOL 理论计算) 2. SAXS Parameters (CRYSOL)

回转半径 Rg (Guinier) rg_guinier	8.24 Å
回转半径 Rg (电子) rg_electron	7.55 Å
零角强度 I(0) i0	78408.90
分子量 molecular_weight	1367.0 kDa
排除体积 excluded_volume	1660 Å³
包络体积 envelope_volume	1971 Å³
水化壳体积 shell_volume	2850 Å³
包络直径 envelope_diameter	30.4 Å
壳层 Rg shell_rg	11.17 Å
包络 Rg envelope_rg	8.43 Å
形状 Rg shape_rg	7.57 Å
总 Rg total_rg	9.11 Å
总原子数 total_atoms	180
残基数 n_residues	12
球谐函数阶数 n_harmonics	20
q 范围 q_range	— – 0.5000 Å⁻¹
数据点数 n_points	101
壳层类型 shell_type	directional
溶剂电子密度 solvent_density	0.3340 e/Å³
壳层衬度 contrast_shell	0.0300 e/Å³
CRYSOL 版本 crysol_version	4.1.3

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3. P(r) 距离分布 (GNOM 反演) 3. P(r) Analysis (GNOM)

最大尺寸 Dmax dmax	34.3 Å
Rg (实空间) rg_real	8.37 Å
Rg 误差 (实空间) rg_real_error	0.53 Å
I(0) (实空间) i0_real	7.8410e+04
I(0) 误差 (实空间) i0_real_error	8.8680e+02
Rg (倒空间) rg_reciprocal	8.37 Å
I(0) (倒空间) i0_reciprocal	78410.0000
解质量估计 total_estimate	0.7306
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	9.1 Å
偏度 Skewness skewness	0.719
峰度 Kurtosis kurtosis	0.622
角度范围 angular_range	— – 0.5000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	5776.0000
实空间数据点数 n_real_points	80
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.439; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.243; Smooth: 0.934

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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 (1)

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6. 折叠分类 (SCOP + CATH) 1 domains

SCOP 2.08 (1 domains)

结构域编号 domain_id	d1ixua_
类 Class class	j — Peptides
折叠类型 Fold fold	j.110 — Marinostatin, MstI
超家族 Superfamily superfamily	j.110.1 — Marinostatin, MstI
家族 Family family	j.110.1.1 — Marinostatin, MstI

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7. 引用文献 (1)

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8. 文件与曲线 (10)