SAXSdb — 1s70

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1s70
沉积日期 deposition_date	2004-01-28
结构标题 title	Complex between protein ser/thr phosphatase-1 (delta) and the myosin phosphatase targeting subunit 1 (MYPT1)
关键词 keywords	myosin phosphatase, MYPT1, PP1, myosin regulation, deposphorylation, HYDROLASE; HYDROLASE
实验方法 method	X-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_guinier	28.30 Å
回转半径 Rg (电子) rg_electron	27.47 Å
零角强度 I(0) i0	77094600.00
分子量 molecular_weight	67798.0 kDa
排除体积 excluded_volume	84369 Å³
包络体积 envelope_volume	104150 Å³
水化壳体积 shell_volume	31604 Å³
包络直径 envelope_diameter	94.2 Å
壳层 Rg shell_rg	34.79 Å
包络 Rg envelope_rg	27.56 Å
形状 Rg shape_rg	27.45 Å
总 Rg total_rg	28.29 Å
总原子数 total_atoms	4755
残基数 n_residues	600
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	88.4 Å
Rg (实空间) rg_real	28.24 Å
Rg 误差 (实空间) rg_real_error	0.55 Å
I(0) (实空间) i0_real	7.7090e+07
I(0) 误差 (实空间) i0_real_error	1.0780e+06
Rg (倒空间) rg_reciprocal	28.26 Å
I(0) (倒空间) i0_reciprocal	77100000.0000
解质量估计 total_estimate	0.9095
解质量评级 solution_quality	EXCELLENT a EXCELLENT solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	31.6 Å
偏度 Skewness skewness	0.235
峰度 Kurtosis kurtosis	-0.543
角度范围 angular_range	— – 0.2800 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	14730000.0000
实空间数据点数 n_real_points	57
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.958; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.997; Smooth: 0.948

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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)

Entity 1 polymer

描述 description	Serine/threonine protein phosphatase PP1-beta (or delta) catalytic subunit
分子量 formula_weight	37498.1 kDa
EC 编号 ec_number	3.1.3.16
突变 mutation	additional AGH residues at the N-terminus
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A
原子数 atom_count	4982

AGHMADGELNVDSLITRLLEVRGCRPGKIVQMTEAEVRGLCIKSREIFLSQPILLELEAPLKICGDIHGQYTDLLRLFEYGGFPPEANYLFLGDYVDRGKQSLETICLLLAYKIKYPENFFLLRGNHECASINRIYGFYDECKRRFNIKLWKTFTDCFNCLPIAAIVDEKIFCCHGGLSPDLQSMEQIRRIMRPTDVPDTGLLCDLLWSDPDKDVQGWGENDRGVSFTFGADVVSKFLNRHDLDLICRAHQVVEDGYEFFAKRQLVTLFSAPNYCGEFDNAGGMMSVDETLMCSFQILKPSEKKAKYQYGGLNSGRPVTPPRTANPPKKR

来源 Source

来源生物 organism	Homo sapiens
通用名 common_name	human
NCBI 分类编号 ncbi_taxonomy_id	9606
宿主生物 host_organism	Escherichia coli

Entity 2 polymer

描述 description	130 kDa myosin-binding subunit of smooth muscle myosin phophatase (M130)
分子量 formula_weight	33363.4 kDa
EC 编号 ec_number	3.1.3.53
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	B

MKMADAKQKRNEQLKRWIGSETDLEPPVVKRKKTKVKFDDGAVFLAACSSGDTEEVLRLLERGADINYANVDGLTALHQACIDDNVDMVKFLVENGANINQPDNEGWIPLHAAASCGYLDIAEYLISQGAHVGAVNSEGDTPLDIAEEEAMEELLQNEVNRQGVDIEAARKEEERIMLRDARQWLNSGHINDVRHAKSGGTALHVAAAKGYTEVLKLLIQARYDVNIKDYDGWTPLHAAAHWGKEEACRILVENLCDMEAVNKVGQTAFDVADEDILGYLEELQKKQNLLHSEKREKKS

来源 Source

来源生物 organism	Gallus gallus
通用名 common_name	chicken
NCBI 分类编号 ncbi_taxonomy_id	9031
宿主生物 host_organism	Escherichia coli

Entity 3 non-polymer

描述 description	MANGANESE (II) ION
分子量 formula_weight	54.9 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 non-polymer

描述 description	TRIETHYLENE GLYCOL
分子量 formula_weight	150.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 5 water

描述 description	water
分子量 formula_weight	18.0 kDa
来源方法 src_method	nat
拷贝数 entity_count	227

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6. 折叠分类 (SCOP + CATH) 5 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1s70a_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.159 — Metallo-dependent phosphatases
超家族 Superfamily superfamily	d.159.1 — Metallo-dependent phosphatases
家族 Family family	d.159.1.3 — Protein serine/threonine phosphatase

结构域编号 domain_id	d1s70b_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.211 — beta-hairpin-alpha-hairpin repeat
超家族 Superfamily superfamily	d.211.1 — Ankyrin repeat
家族 Family family	d.211.1.1 — Ankyrin repeat

CATH v4.4 (3 domains)

结构域编号 domain_id	1s70A00
类 Class class	3 — Alpha Beta
架构 Architecture architecture	60 — 4-Layer Sandwich
拓扑 Topology topology	21 — Purple Acid Phosphatase; chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Metallo-dependent phosphatases

结构域编号 domain_id	1s70B01
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	25 — Alpha Horseshoe
拓扑 Topology topology	40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat
同源超家族 H-superfamily homologous superfamily	20 — Ankyrin repeat-containing domain

结构域编号 domain_id	1s70B02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	25 — Alpha Horseshoe
拓扑 Topology topology	40 — Serine Threonine Protein Phosphatase 5, Tetratricopeptide repeat
同源超家族 H-superfamily homologous superfamily	20 — Ankyrin repeat-containing domain

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7. 引用文献 (1)

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晶胞边长 a length_a	75.188 Å
晶胞边长 b length_b	75.188 Å
晶胞边长 c length_c	241.753 Å
晶胞夹角 α angle_alpha	90.00 °
晶胞夹角 β angle_beta	90.00 °
晶胞夹角 γ angle_gamma	90.00 °
晶胞分子数 Z z_pdb	8

空间群 space_group	P 43 21 2
空间群编号 int_tables_number	96
晶系 crystal_system	—

分辨率 resolution	2.700 Å
最低分辨率 resolution_low	48.670 Å
R 因子 r_factor	0.2230
R_work r_work	0.2230
R_free r_free	0.2930

fit	/app/data/saxs_computation/s7/1s70/1s70.fit
pddf	/app/data/pr_computation/s7/1s70/1s70.pr.out
profile	/app/data/saxs_computation/s7/1s70/1s70.dat

Complex between protein ser/thr phosphatase-1 (delta) and the myosin phosphatase targeting subunit 1 (MYPT1)

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

1. 结构基本信息 1. Structure Basics

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

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

4. 晶体学与实验 4. Crystallography & Experiment

晶胞参数 Unit Cell

对称性 Symmetry

精修参数 Refinement

衍射实验 Diffraction

5. 实体与聚合体信息 (5)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 non-polymer

Entity 4 non-polymer

Entity 5 water

6. 折叠分类 (SCOP + CATH) 5 domains

SCOP 2.08 (2 domains)

CATH v4.4 (3 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)