SAXSdb — 2bp0

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	2bp0
沉积日期 deposition_date	2005-04-17
结构标题 title	M144L mutant of nitrite reductase from Alcaligenes xylosoxidans
关键词 keywords	OXIDOREDUCTASE, DENTRIFICATION, NITRITE REDUCTASE, ELECTRON TRANSFER, M168L MUTANT, NITRATE ASSIMILATION, PERIPLASMIC; OXIDOREDUCTASE
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	34.02 Å
回转半径 Rg (电子) rg_electron	33.97 Å
零角强度 I(0) i0	88959900.00
分子量 molecular_weight	73476.0 kDa
排除体积 excluded_volume	91008 Å³
包络体积 envelope_volume	122780 Å³
水化壳体积 shell_volume	31683 Å³
包络直径 envelope_diameter	119.4 Å
壳层 Rg shell_rg	38.00 Å
包络 Rg envelope_rg	34.17 Å
形状 Rg shape_rg	33.96 Å
总 Rg total_rg	34.31 Å
总原子数 total_atoms	5126
残基数 n_residues	670
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	113.0 Å
Rg (实空间) rg_real	34.25 Å
Rg 误差 (实空间) rg_real_error	1.00 Å
I(0) (实空间) i0_real	8.8960e+07
I(0) 误差 (实空间) i0_real_error	1.2710e+06
Rg (倒空间) rg_reciprocal	34.11 Å
I(0) (倒空间) i0_reciprocal	88950000.0000
解质量估计 total_estimate	0.8264
解质量评级 solution_quality	GOOD a GOOD solution
P(r) 峰数 n_peaks	2
主峰位置 r_peak_primary	28.9 Å
偏度 Skewness skewness	0.443
峰度 Kurtosis kurtosis	-0.560
角度范围 angular_range	— – 0.2350 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	17990000.0000
实空间数据点数 n_real_points	48
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.797; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.668; Smooth: 0.679

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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 (6)

Entity 1 polymer

描述 description	DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE
分子量 formula_weight	36553.5 kDa
突变 mutation	YES
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	5917

QDADKLPHTKVTLVAPPQVHPHEQASKTGPKVVEFTMTIEEKKMVIDDKGTTLQAMTFNGSMPGPTLVVHEGDYVQLTLVNPATNAMPHNVDFHGATGALGGAKLTNVNPGEQATLRFKADRSGTFVYHCAPEGMVPWHVVSGLSGTLMVLPRDGLKDPEGKPLHYDRAYTIGEFDLYIPKGPDGKYKDYATLAESYGDTVQVMRTLTPSHIVFNGKVGALTGANALTAKVGETVLLIHSQANRDTRPHLIGGHGDWVWETGKFANPPQRDLETWFIRGGSAGAALYTFKQPGVYAYLNHNLIEAFELGAAGHIKVEGKWNDDLMKQIKAPAPIPR

来源 Source

来源生物 organism	ACHROMOBACTER XYLOSOXIDANS
NCBI 分类编号 ncbi_taxonomy_id	85698
宿主生物 host_organism	ESCHERICHIA COLI

Entity 2 polymer

描述 description	DISSIMILATORY COPPER-CONTAINING NITRITE REDUCTASE
分子量 formula_weight	36553.5 kDa
突变 mutation	YES
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

QDADKLPHTKVTLVAPPQVHPHEQATKSGPKVVEFTMTIEEKKMVIDDKGTTLQAMTFNGSMPGPTLVVHEGDYVQLTLVNPATNAMPHNVDFHGATGALGGAKLTNVNPGEQATLRFKADRSGTFVYHCAPEGMVPWHVVSGLSGTLMVLPRDGLKDPEGKPLHYDRAYTIGEFDLYIPKGPDGKYKDYATLAESYGDTVQVMRTLTPSHIVFNGKVGALTGANALTAKVGETVLLIHSQANRDTRPHLIGGHGDWVWETGKFANPPQRDLETWFIRGGSAGAALYTFKQPGVYAYLNHNLIEAFELGAAGHIKVEGKWNDDLMKQIKAPAPIPR

来源 Source

来源生物 organism	ACHROMOBACTER XYLOSOXIDANS
NCBI 分类编号 ncbi_taxonomy_id	85698
宿主生物 host_organism	ESCHERICHIA COLI

Entity 3 non-polymer

描述 description	COPPER (II) ION
分子量 formula_weight	63.5 kDa
来源方法 src_method	syn
拷贝数 entity_count	4

Entity 4 non-polymer

描述 description	ZINC ION
分子量 formula_weight	65.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	11

Entity 5 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	5

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	791

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6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

结构域编号 domain_id	d2bp0a1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.6 — Cupredoxin-like
超家族 Superfamily superfamily	b.6.1 — Cupredoxins
家族 Family family	b.6.1.3 — Multidomain cupredoxins

结构域编号 domain_id	d2bp0a2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.6 — Cupredoxin-like
超家族 Superfamily superfamily	b.6.1 — Cupredoxins
家族 Family family	b.6.1.3 — Multidomain cupredoxins

结构域编号 domain_id	d2bp0b1
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.6 — Cupredoxin-like
超家族 Superfamily superfamily	b.6.1 — Cupredoxins
家族 Family family	b.6.1.3 — Multidomain cupredoxins

结构域编号 domain_id	d2bp0b2
类 Class class	b — All beta proteins
折叠类型 Fold fold	b.6 — Cupredoxin-like
超家族 Superfamily superfamily	b.6.1 — Cupredoxins
家族 Family family	b.6.1.3 — Multidomain cupredoxins

CATH v4.4 (4 domains)

结构域编号 domain_id	2bp0A01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	420 — Cupredoxins - blue copper proteins

结构域编号 domain_id	2bp0A02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	420 — Cupredoxins - blue copper proteins

结构域编号 domain_id	2bp0B01
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	420 — Cupredoxins - blue copper proteins

结构域编号 domain_id	2bp0B02
类 Class class	2 — Mainly Beta
架构 Architecture architecture	60 — Sandwich
拓扑 Topology topology	40 — Immunoglobulin-like
同源超家族 H-superfamily homologous superfamily	420 — Cupredoxins - blue copper proteins

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7. 引用文献 (1)

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晶胞边长 a length_a	90.605 Å
晶胞边长 b length_b	90.605 Å
晶胞边长 c length_c	291.439 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	9

空间群 space_group	H 3
空间群编号 int_tables_number	146
晶系 crystal_system	—

分辨率 resolution	1.900 Å
最低分辨率 resolution_low	70.000 Å
R 因子 r_factor	0.1610
R_work r_work	0.1590
R_free r_free	0.1960

fit	/app/data/saxs_computation/bp/2bp0/2bp0.fit
pddf	/app/data/pr_computation/bp/2bp0/2bp0.pr.out
profile	/app/data/saxs_computation/bp/2bp0/2bp0.dat

M144L mutant of nitrite reductase from Alcaligenes xylosoxidans

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 (6)

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 non-polymer

Entity 6 water

6. 折叠分类 (SCOP + CATH) 8 domains

SCOP 2.08 (4 domains)

CATH v4.4 (4 domains)

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)