SAXSdb — 8kag

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1. 结构基本信息 1. Structure Basics

条目编号 entry_id	8kag
沉积日期 deposition_date	2023-08-03
结构标题 title	Crystal structure of SpyCas9 in complex with sgRNA and target RNA
关键词 keywords	Nuclease, RNA BINDING PROTEIN/RNA, RNA BINDING PROTEIN-RNA complex; RNA BINDING PROTEIN/RNA
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	39.99 Å
回转半径 Rg (电子) rg_electron	39.66 Å
零角强度 I(0) i0	709750000.00
分子量 molecular_weight	192970.0 kDa
排除体积 excluded_volume	231040 Å³
包络体积 envelope_volume	340690 Å³
水化壳体积 shell_volume	69526 Å³
包络直径 envelope_diameter	139.8 Å
壳层 Rg shell_rg	47.32 Å
包络 Rg envelope_rg	38.61 Å
形状 Rg shape_rg	39.66 Å
总 Rg total_rg	40.03 Å
总原子数 total_atoms	13444
残基数 n_residues	1464
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	132.8 Å
Rg (实空间) rg_real	39.72 Å
Rg 误差 (实空间) rg_real_error	1.02 Å
I(0) (实空间) i0_real	7.0970e+08
I(0) 误差 (实空间) i0_real_error	1.2410e+07
Rg (倒空间) rg_reciprocal	39.89 Å
I(0) (倒空间) i0_reciprocal	709900000.0000
解质量估计 total_estimate	0.8875
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	53.1 Å
偏度 Skewness skewness	0.122
峰度 Kurtosis kurtosis	-0.484
角度范围 angular_range	— – 0.2000 Å⁻¹
当前正则化参数 α current_alpha	0.0000
最高正则化参数 α highest_alpha	75220000.0000
实空间数据点数 n_real_points	41
GNOM 版本 gnom_version	4.1.3
质量判据 quality_criteria	AN1: 0.000; Oscil: 0.848; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.995; Smooth: 0.992

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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 (3)

Entity 1 polymer

描述 description	CRISPR-associated endonuclease Cas9/Csn1
分子量 formula_weight	158588.8 kDa
EC 编号 ec_number	3.1.-.-
突变 mutation	A10D,A840H
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
原子数 atom_count	13444

MDKKYSIGLAIGTNSVGWAVITDEYKVPSKKFKVLGNTDRHSIKKNLIGALLFDSGETAEATRLKRTARRRYTRRKNRICYLQEIFSNEMAKVDDSFFHRLEESFLVEEDKKHERHPIFGNIVDEVAYHEKYPTIYHLRKKLVDSTDKADLRLIYLALAHMIKFRGHFLIEGDLNPDNSDVDKLFIQLVQTYNQLFEENPINASGVDAKAILSARLSKSRRLENLIAQLPGEKKNGLFGNLIALSLGLTPNFKSNFDLAEDAKLQLSKDTYDDDLDNLLAQIGDQYADLFLAAKNLSDAILLSDILRVNTEITKAPLSASMIKRYDEHHQDLTLLKALVRQQLPEKYKEIFFDQSKNGYAGYIDGGASQEEFYKFIKPILEKMDGTEELLVKLNREDLLRKQRTFDNGSIPHQIHLGELHAILRRQEDFYPFLKDNREKIEKILTFRIPYYVGPLARGNSRFAWMTRKSEETITPWNFEEVVDKGASAQSFIERMTNFDKNLPNEKVLPKHSLLYEYFTVYNELTKVKYVTEGMRKPAFLSGEQKKAIVDLLFKTNRKVTVKQLKEDYFKKIECFDSVEISGVEDRFNASLGTYHDLLKIIKDKDFLDNEENEDILEDIVLTLTLFEDREMIEERLKTYAHLFDDKVMKQLKRRRYTGWGRLSRKLINGIRDKQSGKTILDFLKSDGFANRNFMQLIHDDSLTFKEDIQKAQVSGQGDSLHEHIANLAGSPAIKKGILQTVKVVDELVKVMGRHKPENIVIEMARENQTTQKGQKNSRERMKRIEEGIKELGSQILKEHPVENTQLQNEKLYLYYLQNGRDMYVDQELDINRLSDYDVDAIVPQSFLKDDSIDNKVLTRSDKNRGKSDNVPSEEVVKKMKNYWRQLLNAKLITQRKFDNLTKAERGGLSELDKAGFIKRQLVETRQITKHVAQILDSRMNTKYDENDKLIREVKVITLKSKLVSDFRKDFQFYKVREINNYHHAHDAYLNAVVGTALIKKYPKLESEFVYGDYKVYDVRKMIAKSEQEIGKATAKYFFYSNIMNFFKTEITLANGEIRKRPLIETNGETGEIVWDKGRDFATVRKVLSMPQVNIVKKTEVQTGGFSKESILPKRNSDKLIARKKDWDPKKYGGFDSPTVAYSVLVVAKVEKGKSKKLKSVKELLGITIMERSSFEKNPIDFLEAKGYKEVKKDLIIKLPKYSLFELENGRKRMLASAGELQKGNELALPSKYVNFLYLASHYEKLKGSPEDNEQKQLFVEQHKHYLDEIIEQISEFSKRVILADANLDKVLSAYNKHRDKPIREQAENIIHLFTLTNLGAPAAFKYFDTTIDRKRYTSTKEVLDATLIHQSITGLYETRIDLSQLGGD

来源 Source

来源生物 organism	Streptococcus pyogenes serotype M1
NCBI 分类编号 ncbi_taxonomy_id	301447
宿主生物 host_organism	Escherichia coli BL21(DE3)

Entity 2 polymer

描述 description	RNA (98-MER)
分子量 formula_weight	31610.7 kDa
来源方法 src_method	man
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polyribonucleotide
链编号 strand_id	A

GGUCCGUGUUCUAAUUGAAGGUUUUAGAGCUAGAAAUAGCAAGUUAAAAUAAGGCUAGUCCGUUAUCAACUUGAAAAAGUGGCACCGAGUCGGUGCUC

来源 Source

来源生物 organism	Streptococcus pyogenes serotype M1
NCBI 分类编号 ncbi_taxonomy_id	301447
宿主生物 host_organism	Escherichia coli DH5[alpha]

Entity 3 polymer

描述 description	;RNA (5'-R(CPCPAPCPUPUPCPAPAPUPUPAPGPAPAPCPAPCPGPGPAPCP*C)-3') ;
分子量 formula_weight	7290.4 kDa
来源方法 src_method	syn
拷贝数 entity_count	1

聚合体 Polymer

聚合体类型 type	polyribonucleotide
链编号 strand_id	C

CCACUUCAAUUAGAACACGGACC

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7. 引用文献 (1)

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晶胞边长 a length_a	185.681 Å
晶胞边长 b length_b	185.681 Å
晶胞边长 c length_c	137.162 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	6

空间群 space_group	P 31 2 1
空间群编号 int_tables_number	152
晶系 crystal_system	trigonal

分辨率 resolution	3.880 Å
最低分辨率 resolution_low	49.920 Å
R 因子 r_factor	0.3036
R_work r_work	0.3028
R_free r_free	0.3202

fit	/app/data/saxs_computation/ka/8kag/8kag.fit
pddf	/app/data/pr_computation/ka/8kag/8kag.pr.out
profile	/app/data/saxs_computation/ka/8kag/8kag.dat

Crystal structure of SpyCas9 in complex with sgRNA and target RNA

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 (3)

Entity 1 polymer

聚合体 Polymer

来源 Source

Entity 2 polymer

聚合体 Polymer

来源 Source

Entity 3 polymer

聚合体 Polymer

7. 引用文献 (1)

8. 文件与曲线 (10)

Files (7)

Curves (3)