SAXSdb — 1r35

▼

1. 结构基本信息 1. Structure Basics

条目编号 entry_id	1r35
沉积日期 deposition_date	2003-09-30
结构标题 title	MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DIMER, TETRAHYDROBIOPTERIN AND 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
关键词 keywords	NITRIC OXIDE MONOOXYGENASE, HEME, DIMER, INTERMEDIATE, PTERIN, H4B, TETRAHYDROBIOPTERIN, OXIDOREDUCTASE; OXIDOREDUCTASE
实验方法 method	X-RAY DIFFRACTION

▼

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

回转半径 Rg (Guinier) rg_guinier	36.30 Å
回转半径 Rg (电子) rg_electron	35.99 Å
零角强度 I(0) i0	145644000.00
分子量 molecular_weight	97689.0 kDa
排除体积 excluded_volume	122250 Å³
包络体积 envelope_volume	161180 Å³
水化壳体积 shell_volume	38161 Å³
包络直径 envelope_diameter	123.0 Å
壳层 Rg shell_rg	41.17 Å
包络 Rg envelope_rg	35.29 Å
形状 Rg shape_rg	35.96 Å
总 Rg total_rg	36.45 Å
总原子数 total_atoms	6889
残基数 n_residues	826
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

▼

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

最大尺寸 Dmax dmax	117.1 Å
Rg (实空间) rg_real	36.40 Å
Rg 误差 (实空间) rg_real_error	1.19 Å
I(0) (实空间) i0_real	1.4560e+08
I(0) 误差 (实空间) i0_real_error	2.3430e+06
Rg (倒空间) rg_reciprocal	36.35 Å
I(0) (倒空间) i0_reciprocal	145600000.0000
解质量估计 total_estimate	0.8767
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	1
主峰位置 r_peak_primary	31.9 Å
偏度 Skewness skewness	0.288
峰度 Kurtosis kurtosis	-0.756
角度范围 angular_range	— – 0.2200 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	21430000.0000
实空间数据点数 n_real_points	45
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.865; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.902; Smooth: 0.898

▶

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

▶

5. 实体与聚合体信息 (6)

Entity 1 polymer

描述 description	Nitric oxide synthase, inducible
分子量 formula_weight	50121.0 kDa
EC 编号 ec_number	1.14.13.39
来源方法 src_method	man
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	7283

LDKLHVTSTRPQYVRIKNWGSGEILHDTLHHKATSDFTCKSKSCLGSIMNPKSLTRGPRDKPTPLEELLPHAIEFINQYYGSFKEAKIEEHLARLEAVTKEIETTGTYQLTLDELIFATKMAWRNAPRCIGRIQWSNLQVFDARNCSTAQEMFQHICRHILYATNNGNIRSAITVFPQRSDGKHDFRLWNSQLIRYAGYQMPDGTIRGDAATLEFTQLCIDLGWKPRYGRFDVLPLVLQADGQDPEVFEIPPDLVLEVTMEHPKYEWFQELGLKWYALPAVANMLLEVGGLEFPACPFNGWYMGTEIGVRDFCDTQRYNILEEVGRRMGLETHTLASLWKDRAVTEINVAVLHSFQKQNVTIMDHHTASESFMKHMQNEYRARGGCPADWIWLVPPVSGSITPVFHQEMLNYVLSPFYYYQIEPWKTHIWQNE

来源 Source

来源生物 organism	Mus musculus
通用名 common_name	house mouse
NCBI 分类编号 ncbi_taxonomy_id	10090
宿主生物 host_organism	Escherichia coli

Entity 2 non-polymer

描述 description	SULFATE ION
分子量 formula_weight	96.1 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

Entity 3 non-polymer

描述 description	PROTOPORPHYRIN IX CONTAINING FE
分子量 formula_weight	616.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 4 non-polymer

描述 description	5,6,7,8-TETRAHYDROBIOPTERIN
分子量 formula_weight	241.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 5 non-polymer

描述 description	4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE
分子量 formula_weight	205.2 kDa
来源方法 src_method	syn
拷贝数 entity_count	2

Entity 6 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	394

▼

6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (2 domains)

结构域编号 domain_id	d1r35a_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.174 — Nitric oxide (NO) synthase oxygenase domain
超家族 Superfamily superfamily	d.174.1 — Nitric oxide (NO) synthase oxygenase domain
家族 Family family	d.174.1.1 — Nitric oxide (NO) synthase oxygenase domain

结构域编号 domain_id	d1r35b_
类 Class class	d — Alpha and beta proteins (a+b)
折叠类型 Fold fold	d.174 — Nitric oxide (NO) synthase oxygenase domain
超家族 Superfamily superfamily	d.174.1 — Nitric oxide (NO) synthase oxygenase domain
家族 Family family	d.174.1.1 — Nitric oxide (NO) synthase oxygenase domain

CATH v4.4 (6 domains)

结构域编号 domain_id	1r35A01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	340 — Nitric Oxide Synthase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Nitric Oxide Synthase; Chain A, domain 1

结构域编号 domain_id	1r35A02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	440 — Nitric Oxide Synthase;Heme Domain; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Nitric Oxide Synthase;Heme Domain;Chain A domain 2

结构域编号 domain_id	1r35A03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	1230 — Bovine Endothelial Nitric Oxide Synthase Heme Domain; Chain: A,domain 3
同源超家族 H-superfamily homologous superfamily	10 — Nitric Oxide Synthase; Chain A, domain 3

结构域编号 domain_id	1r35B01
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	340 — Nitric Oxide Synthase; Chain A, domain 1
同源超家族 H-superfamily homologous superfamily	10 — Nitric Oxide Synthase; Chain A, domain 1

结构域编号 domain_id	1r35B02
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	440 — Nitric Oxide Synthase;Heme Domain; Chain A, domain 2
同源超家族 H-superfamily homologous superfamily	10 — Nitric Oxide Synthase;Heme Domain;Chain A domain 2

结构域编号 domain_id	1r35B03
类 Class class	3 — Alpha Beta
架构 Architecture architecture	90 — Alpha-Beta Complex
拓扑 Topology topology	1230 — Bovine Endothelial Nitric Oxide Synthase Heme Domain; Chain: A,domain 3
同源超家族 H-superfamily homologous superfamily	10 — Nitric Oxide Synthase; Chain A, domain 3

▶

7. 引用文献 (1)

▶

晶胞边长 a length_a	214.280 Å
晶胞边长 b length_b	214.280 Å
晶胞边长 c length_c	117.130 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	120.00 °
晶胞分子数 Z z_pdb	24

空间群 space_group	P 61 2 2
空间群编号 int_tables_number	178
晶系 crystal_system	—

分辨率 resolution	2.300 Å
最低分辨率 resolution_low	8.000 Å
R 因子 r_factor	0.2520
R_work r_work	0.2520
R_free r_free	0.2850

fit	/app/data/saxs_computation/r3/1r35/1r35.fit
pddf	/app/data/pr_computation/r3/1r35/1r35.pr.out
profile	/app/data/saxs_computation/r3/1r35/1r35.dat

MURINE INDUCIBLE NITRIC OXIDE SYNTHASE OXYGENASE DIMER, TETRAHYDROBIOPTERIN AND 4R-FLUORO-N6-ETHANIMIDOYL-L-LYSINE

SAXS 散射曲线 SAXS Profile

P(r) 距离分布 P(r) Distribution