1iwo

Crystal structure of the SR Ca2+-ATPase in the absence of Ca2+

Method: X-RAY DIFFRACTION D_max: 186.8 Å Quality: REASONABLE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution

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	1iwo
沉积日期 deposition_date	2002-05-26
结构标题 title	Crystal structure of the SR Ca2+-ATPase in the absence of Ca2+
关键词 keywords	MEMBRANE PROTEIN, P-TYPE ATPASE, HAD fold, HYDROLASE, Hydrolase-Hydrolase Inhibitor complex; Hydrolase/Hydrolase Inhibitor
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	58.12 Å
回转半径 Rg (电子) rg_electron	58.02 Å
零角强度 I(0) i0	672031000.00
分子量 molecular_weight	220230.0 kDa
排除体积 excluded_volume	277560 Å³
包络体积 envelope_volume	419850 Å³
水化壳体积 shell_volume	65093 Å³
包络直径 envelope_diameter	206.3 Å
壳层 Rg shell_rg	54.08 Å
包络 Rg envelope_rg	56.10 Å
形状 Rg shape_rg	57.96 Å
总 Rg total_rg	58.10 Å
总原子数 total_atoms	15434
残基数 n_residues	1988
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	186.8 Å
Rg (实空间) rg_real	58.68 Å
Rg 误差 (实空间) rg_real_error	2.04 Å
I(0) (实空间) i0_real	6.7200e+08
I(0) 误差 (实空间) i0_real_error	1.4870e+07
Rg (倒空间) rg_reciprocal	57.60 Å
I(0) (倒空间) i0_reciprocal	670900000.0000
解质量估计 total_estimate	0.5712
解质量评级 solution_quality	REASONABLE a REASONABLE solution
P(r) 峰数 n_peaks	3
主峰位置 r_peak_primary	69.2 Å
偏度 Skewness skewness	0.455
峰度 Kurtosis kurtosis	-0.510
角度范围 angular_range	— – 0.1350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	22900000.0000
实空间数据点数 n_real_points	28
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.870; Stabil: 1.000; Sysdev: 0.009; Positv: 1.000; Valcen: 0.775; Smooth: 0.009

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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 (2)

Entity 1 polymer

描述 description	Sarcoplasmic/endoplasmic reticulum calcium ATPase 1
分子量 formula_weight	109602.6 kDa
EC 编号 ec_number	3.6.1.38
来源方法 src_method	nat
拷贝数 entity_count	2

聚合体 Polymer

聚合体类型 type	polypeptide(L)
链编号 strand_id	A,B
原子数 atom_count	15434

MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLALGTRRMAKKNAIVRSLPSVETLGCTSVICSDKTGTLTTNQMSVCKMFIIDKVDGDFCSLNEFSITGSTYAPEGEVLKNDKPIRSGQFDGLVELATICALCNDSSLDFNETKGVYEKVGEATETALTTLVEKMNVFNTEVRNLSKVERANACNSVIRQLMKKEFTLEFSRDRKSMSVYCSPAKSSRAAVGNKMFVKGAPEGVIDRCNYVRVGTTRVPMTGPVKEKILSVIKEWGTGRDTLRCLALATRDTPPKREEMVLDDSSRFMEYETDLTFVGVVGMLDPPRKEVMGSIQLCRDAGIRVIMITGDNKGTAIAICRRIGIFGENEEVADRAYTGREFDDLPLAEQREACRRACCFARVEPSHKSKIVEYLQSYDEITAMTGDGVNDAPALKKAEIGIAMGSGTAVAKTASEMVLADDNFSTIVAAVEEGRAIYNNMKQFIRYLISSNVGEVVCIFLTAALGLPEALIPVQLLWVNLVTDGLPATALGFNPPDLDIMDRPPRSPKEPLISGWLFFRYMAIGGYVGAATVGAAAWWFMYAEDGPGVTYHQLTHFMQCTEDHPHFEGLDCEIFEAPEPMTMALSVLVTIEMCNALNSLSENQSLMRMPPWVNIWLLGSICLSMSLHFLILYVDPLPMIFKLKALDLTQWLMVLKISLPVIGLDEILKFIARNYLEG

Entity 2 non-polymer

描述 description	;OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OX Y]-2-OXO-4-(1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER ;
分子量 formula_weight	650.8 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

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6. 折叠分类 (SCOP + CATH) 16 domains

SCOP 2.08 (8 domains)

结构域编号 domain_id	d1iwoa1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.82 — Double-stranded beta-helix
超家族 Superfamily superfamily	b.82.7 — Metal cation-transporting ATPase, actuator domain A
家族 Family family	b.82.7.1 — Metal cation-transporting ATPase, actuator domain A

结构域编号 domain_id	d1iwoa2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.108 — HAD-like
超家族 Superfamily superfamily	c.108.1 — HAD-like
家族 Family family	c.108.1.7 — Meta-cation ATPase, catalytic domain P

结构域编号 domain_id	d1iwoa3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.220 — Metal cation-transporting ATPase, ATP-binding domain N
超家族 Superfamily superfamily	d.220.1 — Metal cation-transporting ATPase, ATP-binding domain N
家族 Family family	d.220.1.1 — Metal cation-transporting ATPase, ATP-binding domain N

结构域编号 domain_id	d1iwoa4
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.33 — Metal cation-transporting ATPase, transmembrane domain
超家族 Superfamily superfamily	f.33.1 — Metal cation-transporting ATPase, transmembrane domain
家族 Family family	f.33.1.1 — Metal cation-transporting ATPase, transmembrane domain

结构域编号 domain_id	d1iwob1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.82 — Double-stranded beta-helix
超家族 Superfamily superfamily	b.82.7 — Metal cation-transporting ATPase, actuator domain A
家族 Family family	b.82.7.1 — Metal cation-transporting ATPase, actuator domain A

结构域编号 domain_id	d1iwob2
类 Class class	c — Alpha and beta proteins (a/b)
折叠类型 Fold fold	c.108 — HAD-like
超家族 Superfamily superfamily	c.108.1 — HAD-like
家族 Family family	c.108.1.7 — Meta-cation ATPase, catalytic domain P

结构域编号 domain_id	d1iwob3
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.220 — Metal cation-transporting ATPase, ATP-binding domain N
超家族 Superfamily superfamily	d.220.1 — Metal cation-transporting ATPase, ATP-binding domain N
家族 Family family	d.220.1.1 — Metal cation-transporting ATPase, ATP-binding domain N

结构域编号 domain_id	d1iwob4
类 Class class	f — Membrane and cell surface proteins and peptides
折叠类型 Fold fold	f.33 — Metal cation-transporting ATPase, transmembrane domain
超家族 Superfamily superfamily	f.33.1 — Metal cation-transporting ATPase, transmembrane domain
家族 Family family	f.33.1.1 — Metal cation-transporting ATPase, transmembrane domain

CATH v4.4 (8 domains)

结构域编号 domain_id	1iwoA01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	70 — Distorted Sandwich
拓扑 Topology topology	150 — Calcium-transporting ATPase, cytoplasmic transduction domain A
同源超家族 H-superfamily homologous superfamily	10 — Calcium-transporting ATPase, cytoplasmic transduction domain A

结构域编号 domain_id	1iwoA02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1110 — Calcium-transporting ATPase, transmembrane domain
同源超家族 H-superfamily homologous superfamily	10 — Calcium-transporting ATPase, transmembrane domain

结构域编号 domain_id	1iwoA03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1110 — Calcium-transporting ATPase, cytoplasmic domain N
同源超家族 H-superfamily homologous superfamily	10 — Calcium-transporting ATPase, cytoplasmic domain N

结构域编号 domain_id	1iwoA04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1000 — HAD superfamily/HAD-like

结构域编号 domain_id	1iwoB01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	70 — Distorted Sandwich
拓扑 Topology topology	150 — Calcium-transporting ATPase, cytoplasmic transduction domain A
同源超家族 H-superfamily homologous superfamily	10 — Calcium-transporting ATPase, cytoplasmic transduction domain A

结构域编号 domain_id	1iwoB02
类 Class class	1 — Mainly Alpha
架构 Architecture architecture	20 — Up-down Bundle
拓扑 Topology topology	1110 — Calcium-transporting ATPase, transmembrane domain
同源超家族 H-superfamily homologous superfamily	10 — Calcium-transporting ATPase, transmembrane domain

结构域编号 domain_id	1iwoB03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	1110 — Calcium-transporting ATPase, cytoplasmic domain N
同源超家族 H-superfamily homologous superfamily	10 — Calcium-transporting ATPase, cytoplasmic domain N

结构域编号 domain_id	1iwoB04
类 Class class	3 — Alpha Beta
架构 Architecture architecture	40 — 3-Layer(aba) Sandwich
拓扑 Topology topology	50 — Rossmann fold
同源超家族 H-superfamily homologous superfamily	1000 — HAD superfamily/HAD-like

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7. 引用文献 (4)

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晶胞边长 a length_a	71.739 Å
晶胞边长 b length_b	71.739 Å
晶胞边长 c length_c	590.300 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 41
空间群编号 int_tables_number	76
晶系 crystal_system	—

分辨率 resolution	3.100 Å
最低分辨率 resolution_low	15.000 Å
R 因子 r_factor	0.2370
R_work r_work	0.2370
R_free r_free	0.2680

fit	/app/data/saxs_computation/iw/1iwo/1iwo.fit
pddf	/app/data/pr_computation/iw/1iwo/1iwo.pr.out
profile	/app/data/saxs_computation/iw/1iwo/1iwo.dat

Crystal structure of the SR Ca2+-ATPase in the absence of Ca2+

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