PDB-5onw: X-Ray crystal structure of a nucleosome core particle with its DN...

ID or keywords:

Entry

Database: PDB / ID: 5onw

Title

X-Ray crystal structure of a nucleosome core particle with its DNA site-specifically crosslinked to the histone octamer and the two H2A/H2B dimers crosslinked via H2A N38C

Components

(DNA (147-MER)) x 2
Histone H2A
Histone H2B 1.1
Histone H3.2
Histone H4

Keywords

DNA BINDING PROTEIN /

Nucleosome Core Particle /

Histones /

Disulfide / Convertible Nucleotide /

DNA

Function / homology

Function and homology information

structural constituent of chromatin /

nucleosome / protein heterodimerization activity /

DNA binding /

nucleoplasm /

nucleus
Similarity search - Function

Biological species

Homo sapiens (human)

Xenopus laevis (African clawed frog)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.8 Å

Authors

Frouws, T.D. / Barth, P.D. / Richmond, T.J.

Funding support

Switzerland, 1items

Citation

Journal: J. Mol. Biol. / Year: 2018
Title: Site-Specific Disulfide Crosslinked Nucleosomes with Enhanced Stability.
Authors: Frouws, T.D. / Barth, P.D. / Richmond, T.J.

History

Deposition	Aug 4, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 22, 2017	Provider: repository / Type: Initial release
Revision 1.1	Dec 27, 2017	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year
Revision 1.2	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr1_symmetry / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry / _struct_conn_type.id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5onw.cif.gz	638.4 KB	Display	PDBx/mmCIF format
PDB format	pdb5onw.ent.gz	515.2 KB	Display	PDB format
PDBx/mmJSON format	5onw.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/on/5onw ftp://data.pdbj.org/pub/pdb/validation_reports/on/5onw	HTTPS FTP

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Related structure data

Related structure data	5omxC 5ongC 1kx5S C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6le9-d 4kgc-d 6px1-d 5xf6-d 3mgs-d 5mlu-d 3wa9-d 3mgr-d 3mgp-d 5x7x-d 5av9-d 1kx4-d 3rej-d 6ipu-d 1kx3-d 3aze-d 5b33-d 1u35-d 5ay8-d 1p3a-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#67 - Jul 2005 TATA-Binding Protein similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (2) #7 - Jul 2000 Nucleosome similarity (24) #168 - Dec 2013 DNA Helicase similarity (1) #91 - Jul 2007 Thymine Dimers similarity (1) #253 - Jan 2021 Expressome similarity (1) #181 - Jan 2015 Cascade and CRISPR similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #150 - Jun 2012 Sliding Clamps similarity (1) #135 - Mar 2011 Integrase similarity (1) #180 - Dec 2014 TAL Effectors similarity (1) #84 - Dec 2006 Transposase similarity (1) #227 - Nov 2018 Telomerase similarity (1) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #48 - Dec 2003 Catabolite Activator Protein similarity (1) #139 - Jul 2011 DNA Methyltransferase similarity (1) #155 - Nov 2012 Vitamin D Receptor similarity (1) #3 - Mar 2000 DNA Polymerase similarity (1) #40 - Apr 2003 RNA Polymerase similarity (1) #73 - Jan 2006 Topoisomerase similarity (1) #23 - Nov 2001 DNA similarity (2) #87 - Mar 2007 Zinc Fingers similarity (1) #92 - Aug 2007 Anabolic Steroids similarity (1) #55 - Jul 2004 DNA Ligase similarity (1) #8 - Aug 2000 Restriction Enzymes similarity (1) #45 - Sep 2003 Estrogen Receptor similarity (1) #240 - Dec 2019 Hypoxia-Inducible Factors similarity (1) #39 - Mar 2003 lac Repressor similarity (1) #33 - Sep 2002 HIV Reverse Transcriptase similarity (1) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #257 - May 2021 Fetal Hemoglobin similarity (1) #190 - Oct 2015 Two-component Systems similarity (1) #160 - Apr 2013 Actinomycin similarity (1) #131 - Nov 2010 Inteins similarity (1) #125 - May 2010 Parvoviruses similarity (1) #119 - Nov 2009 Designed DNA Crystal similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (20)

PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

I: DNA (147-MER)

J: DNA (147-MER)

A: Histone H3.2

B: Histone H4

C: Histone H2A

D: Histone H2B 1.1

E: Histone H3.2

F: Histone H4

G: Histone H2A

H: Histone H2B 1.1

hetero molecules

200 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	106.560, 183.830, 109.490
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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DNA chain , 2 types, 2 molecules IJ

#1: DNA chain	DNA (147-MER) Mass: 45430.148 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pUC57 / Production host: Escherichia coli (E. coli) / Strain (production host): DH10B
#2: DNA chain	DNA (147-MER) Mass: 45421.133 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Plasmid: pUC57 / Production host: Escherichia coli (E. coli) / Strain (production host): DH10B

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Protein , 4 types, 8 molecules AEBFCGDH

#3: Protein	Histone H3.2 Mass: 15217.812 Da / Num. of mol.: 2 / Mutation: C110A, R40C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xenopus laevis (African clawed frog) / Plasmid: pET3a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): pLysS / References: UniProt: P84233
#4: Protein	Histone H4 / Mass: 11394.426 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xenopus laevis (African clawed frog) / Plasmid: pET3a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): pLysS / References: UniProt: P62799
#5: Protein	Histone H2A / Mass: 13967.281 Da / Num. of mol.: 2 / Mutation: N38C Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xenopus laevis (African clawed frog) / Gene: hist1h2aj, LOC494591 / Plasmid: pET3a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): pLysS / References: UniProt: Q6AZJ8, UniProt: P06897*PLUS
#6: Protein	Histone H2B 1.1 / H2B1.1 Mass: 13524.752 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Xenopus laevis (African clawed frog) / Plasmid: pET3a / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): pLysS / References: UniProt: P02281

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Non-polymers , 3 types, 86 molecules

#7: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: Mn
#8: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#9: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 62 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.69 Å³/Da / Density % sol: 54.34 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 6 Details: Sample was mixed in a 1:1 ratio with 10 mM Na-cacodylate, pH 6.0, 160-210 mM MnCl2, 140-200 mM KCl and equilibrated against a 1:4 dilution of the same solution

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Data collection

Diffraction	Mean temperature: 90 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Jun 5, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.8→29.505 Å / Num. obs: 52834 / % possible obs: 98.4 % / Redundancy: 3.6 % / R_merge(I) obs: 0.062 / Net I/σ(I): 13.9
Reflection shell	Resolution: 2.8→2.85 Å / R_merge(I) obs: 0.328 / Mean I/σ(I) obs: 2.8 / % possible all: 93.7

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Processing

Software

Name	Version	Classification
PHENIX	(dev_2447: ???)	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1kx5

1kx5

Resolution: 2.8→29.505 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.98

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2544	2661	5.04 %	random
R_work	0.2076	-	-	-
obs	0.21	52757	98.34 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.8→29.505 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5956	6027	24	62	12069

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.005	12798
X-RAY DIFFRACTION	f_angle_d	0.713	18544
X-RAY DIFFRACTION	f_dihedral_angle_d	31.892	5264
X-RAY DIFFRACTION	f_chiral_restr	0.04	2104
X-RAY DIFFRACTION	f_plane_restr	0.05	1472

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.7996-2.8505	0.3484	126	0.2997	2317	X-RAY DIFFRACTION	89
2.8505-2.9052	0.3532	126	0.2694	2531	X-RAY DIFFRACTION	95
2.9052-2.9645	0.2773	138	0.2495	2536	X-RAY DIFFRACTION	95
2.9645-3.0289	0.3061	110	0.2586	2635	X-RAY DIFFRACTION	99
3.0289-3.0993	0.3128	159	0.26	2584	X-RAY DIFFRACTION	99
3.0993-3.1767	0.3563	142	0.271	2649	X-RAY DIFFRACTION	99
3.1767-3.2625	0.3055	147	0.2557	2617	X-RAY DIFFRACTION	99
3.2625-3.3584	0.2991	131	0.2437	2656	X-RAY DIFFRACTION	99
3.3584-3.4666	0.2649	151	0.2319	2644	X-RAY DIFFRACTION	99
3.4666-3.5903	0.2617	144	0.2235	2585	X-RAY DIFFRACTION	98
3.5903-3.7338	0.2547	137	0.2164	2663	X-RAY DIFFRACTION	99
3.7338-3.9033	0.2689	155	0.2162	2626	X-RAY DIFFRACTION	99
3.9033-4.1086	0.2688	135	0.206	2683	X-RAY DIFFRACTION	100
4.1086-4.3653	0.2674	136	0.191	2700	X-RAY DIFFRACTION	100
4.3653-4.7011	0.2321	139	0.1843	2681	X-RAY DIFFRACTION	100
4.7011-5.1719	0.2256	154	0.1872	2685	X-RAY DIFFRACTION	100
5.1719-5.915	0.2689	133	0.2015	2732	X-RAY DIFFRACTION	100
5.915-7.4326	0.257	159	0.2119	2723	X-RAY DIFFRACTION	99
7.4326-29.5066	0.1753	139	0.1602	2849	X-RAY DIFFRACTION	99

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.0143	-0.0074	-0.0275	0.0083	0.0496	-0.1077	0.5603	-0.4669	0.1529	0.3117	-0.15	0.1572	-0.2076	-0.3084	-0	1.0705	0.163	0.2725	1.0495	-0.1097	1.0704	9.9577	112.1737	20.4317
2	0.1313	-0.4156	-0.1171	0.2597	-0.397	0.3583	-0.0807	-0.1874	0.2252	0.5253	-0.1174	-0.1066	1.0662	0.2634	-0	0.5594	0.0858	-0.077	0.6388	0.0871	0.9879	54.5957	70.3277	21.1079
3	0.4336	-0.4452	-0.0708	0.2491	0.44	1.1816	0.0926	0.0888	0.0233	-0.1027	-0.0713	0.1074	-0.0143	-0.2305	-0	0.2953	-0.0698	0.0316	0.1551	0.0536	0.4652	35.9114	96.0163	-0.9578
4	0.1256	-0.0016	-0.079	-0.0325	-0.1133	0.067	0.5948	-0.0894	0.1736	-0.1342	-0.6033	-0.2106	0.072	0.5143	0	0.8747	0.1256	0.3932	1.0629	0.0203	1.5032	82.4441	92.751	-9.1031
5	0.0294	-0.0081	-0.0441	-0.0029	-0.0172	0.0308	0.2648	0.0518	0.1488	-0.178	-0.6263	-0.0936	0.289	0.1951	-0	0.7324	-0.0462	0.2125	0.909	0.1502	1.1084	85.1844	103.2454	-11.6455
6	0.4786	-0.2185	-0.0877	0.3591	0.1696	1.1341	0.0639	0.0987	-0.041	-0.1905	-0.0814	0.0836	0.0287	-0.2036	-0	0.2661	-0.0657	-0.0209	0.2288	-0.0099	0.4773	35.8916	88.9798	-3.2722
7	0.0714	0.1042	0.1284	-0.0723	-0.2881	-0.2387	0.5232	-0.5901	0.5632	0.1688	0.2545	-0.2195	0.0373	0.9116	0	-1.688	-0.2967	-0.4194	1.2467	0.303	1.7148	83.3037	100.3464	14.4734
8	0.2019	-0.0137	-0.3473	0.1831	0.082	0.8596	0.0224	-0.0125	-0.0617	0.2602	0.0842	0.1292	0.1674	-0.2884	-0	0.7099	-0.0829	0.0857	0.5384	0.1514	0.8376	27.128	83.0682	21.114
9	-0.0168	0.005	-0.0203	-0.0122	-0.0115	-0.027	0.0465	0.0314	-0.1131	0.1495	0.1301	-0.2295	-0.0923	0.1098	0	-0.8953	-0.912	1.2046	0.1273	0.5656	0.4046	72.4775	110.1211	-1.3117
10	0.0123	-0.014	0.0161	0.0103	-0.0007	0.0042	-0.0819	-0.1796	0.0229	0.3253	-0.1875	0.0455	0.128	-0.1101	-0	-0.5494	0.028	-0.1705	1.1515	0.1836	0.4442	69.8724	94.1735	20.8588
11	-0.0681	-0.0494	0.0577	0.0065	-0.0022	-0.0682	-0.231	-0.597	0.2977	0.0445	0.5968	-0.4747	0.5194	1.0633	0	-0.0598	-0.3444	0.0452	0.0114	0.082	0.5317	61.6406	100.0084	9.913
12	0.0062	-0.01	-0.0047	-0.0029	-0.0013	-0.0033	-0.0481	-0.093	-0.0045	0.07	-0.1368	0.0481	0.0132	-0.097	0	-0.3854	-0.4164	0.2553	0.4098	0.0222	0.392	50.2289	106.9697	10.691
13	0.0034	-0.0435	0.0108	-0.0141	-0.025	0.0242	0.1834	-0.2663	0.0914	0.5267	0.4045	-0.3042	0.327	0.3156	0	-0.9211	-0.4533	-0.1613	0.2436	-0.0725	0.4599	63.2372	101.6455	13.949
14	0.0311	0.0381	0.0152	0.0173	-0.0155	0.0009	-0.1917	0.1682	-0.1901	0.0893	0.0093	0.0316	0.0782	-0.1428	-0	0.2725	0.0978	0.0031	0.3816	0.0492	0.3878	60.4285	83.1437	12.2483
15	-0.0026	-0.0023	-0.0035	0.0023	-0.0024	-0.0007	-0.0209	0.0011	0.0373	-0.0068	-0.0444	0.0065	0.0157	0.0111	0	0.8109	-0.0161	0.187	0.5445	0.1869	0.6232	32.0054	66.3845	31.8156
16	-0.005	-0.0084	0.002	0.0035	-0.0041	0.014	-0.1687	-0.088	-0.3177	-0.0218	0.1631	-0.0946	-0.0246	-0.2288	-0	0.6553	-0.1642	0.1339	0.1657	0.1203	0.2791	33.8395	70.7819	22.6252
17	-0.0002	0.0018	0.0005	-0.0045	0.0131	0.0046	-0.1329	0.0391	-0.2309	-0.0546	-0.2283	-0.0256	-0.0254	-0.0176	0	0.967	-0.0491	0.0572	0.5488	0.0246	0.4189	43.6439	66.6601	14.4326
18	0.0224	0.0248	0.0008	0.0023	0.0057	0.0553	-0.0663	-0.1753	-0.083	0.1198	0.0513	0.088	0.031	-0.3234	-0	0.2729	-0.0304	0.0229	0.3189	-0.0024	0.1969	33.4009	85.5307	27.0478
19	0.0059	-0	-0.0011	0.0001	0.0018	-0.0022	-0.0698	-0.068	0.1356	-0.013	-0.051	-0.0009	0.0119	-0.0239	-0	0.1672	-0.1135	0.0102	0.3708	0.0159	0.2381	18.5714	96.9635	24.3115
20	-0.0017	0.0084	0.0009	0.0132	0.0158	0.001	-0.043	0.0016	-0.0365	0.0059	-0.0446	-0.0719	-0.1113	-0.0669	-0	0.2199	0.0321	-0.012	0.2901	0.0323	0.1473	29.5378	97.7988	19.5922
21	0.0046	-0.0012	-0.0048	0.001	-0.0033	-0.0015	-0.0726	0.0103	0.02	0.0245	-0.0543	0.0015	-0.004	0.0403	0	0.151	-0.0159	0.021	0.2418	0.0165	0.2687	40.7928	95.1165	21.5138
22	0.001	0.0002	0.0044	-0.0001	-0.0043	0.007	0.0041	0.0672	0.0763	-0.0476	0.0379	0.0413	-0.0019	0.0051	0	0.1361	-0.0006	-0.021	0.2999	0.0571	0.2602	37.5563	93.1024	11.6486
23	0.017	0.005	0.0082	0.0037	0.0064	0.007	-0.0374	0.0533	-0.0059	0.0172	-0.0187	-0.032	-0.0097	-0.0489	-0	0.3295	-0.0899	0.0808	0.1083	-0.0717	0.226	26.6371	95.8675	12.3423
24	-0.0094	0.0012	0.003	0.0083	0.0005	0.0003	0.0491	-0.0141	-0.1179	0.0236	0.0079	-0.0261	0.0219	0.006	0	0.3623	-0.1584	-0.6111	-0.1876	-0.6132	-0.9821	32.2125	108.6407	15.9697
25	0.0055	0.001	0.0022	0.0032	0.0032	0.0034	-0.0218	-0.0785	-0.0318	-0.0219	-0.0541	-0.0934	0.0366	-0.0396	0	0.7297	0.11	0.0157	0.7238	-0.0641	0.4878	36.0611	119.7444	14.3389
26	-0.0109	0.0126	0.0113	0.0033	-0.012	-0.001	0.022	0.184	-0.0828	0.1009	-0.0776	-0.0423	-0.026	-0.1464	0	1.0018	-0.2599	-0.0079	0.4429	-0.0226	0.3016	21.2668	70.4267	11.2803
27	-0.0113	0.014	-0.0063	0.0012	-0.0041	0.0142	-0.2896	-0.1941	0.3331	-0.0997	0.1595	0.2578	0.1511	-0.1883	-0	-0.0493	-0.2178	0.3426	0.5463	0.309	0.2101	22.8049	84.4283	28.0255
28	-0.0093	-0.0236	-0.0493	0.0025	-0.0523	-0.0237	0.2383	0.2107	-0.1943	-0.251	0.4379	-0.3881	0.6399	0.2795	0	0.2523	-0.1735	0.2405	0.0444	0.2169	-0.1708	41.1669	78.2378	15.8807
29	0.0363	0.014	0.0063	-0.0043	-0.0437	0.0041	-0.4787	-0.1042	0.0121	0.4418	0.343	-0.1404	0.0212	0.247	0	0.4421	-0.0128	0.0235	0.2884	0.0458	0.2413	44.8692	78.955	28.7936
30	-0	0.0003	-0.0012	-0.0015	-0.0004	0.0008	0.0122	-0.0252	-0.0065	-0.0055	0.036	0.0491	-0.0008	0.0089	-0	1.1045	0.1401	0.1373	0.6261	-0.1448	0.7914	22.0302	128.4152	8.7437
31	0.0004	0.0012	0.0015	-0.0007	0.0005	0.001	0.1774	0.0922	-0.0403	-0.0151	0.0634	0.2126	0.0558	-0.1233	-0	0.3742	0.0641	0.0503	0.3246	-0.0836	0.3071	24.2813	115.8398	10.8434
32	-0.0074	0.0056	0.0032	0.0001	-0.0051	0.0043	0.1104	-0.1243	-0.1285	0.0107	-0.0623	0.221	-0.0527	0.0057	0	0.3257	0.0444	0.0141	0.3196	0.0021	0.3188	22.4257	104.0723	7.7
33	-0.0054	-0.0151	0.0075	-0.0079	-0.0086	0.0122	-0.0057	0.0626	0.0993	-0.3768	0.0049	0.097	0.0097	0.0114	0	0.3556	-0.0868	-0.2717	-0.0575	-1.0113	-1.4505	23.9023	94.1365	-9.6648
34	0.0036	0.0031	-0.0028	-0.0019	0.0038	0.0002	0.0478	-0.0936	-0.1925	-0.0713	0.0853	0.2327	-0.0039	-0.0142	-0	0.4239	0.0517	-0.0137	0.5019	-0.0627	0.2641	23.0817	83.6746	-10.4811
35	0.0025	-0.0073	-0.0599	0.0057	0.0459	0.0195	0.2413	0.1117	0.1297	0.0242	-0.2043	-0.0148	-0.0337	-0.2231	-0	0.1571	0.0165	0.0048	0.1777	-0.0022	0.2064	32.9445	102.3309	3.7056
36	0.0335	0.0043	0.0298	-0.0019	0.0196	-0.0005	-0.104	0.3042	0.0658	0.0042	-0.0216	-0.0303	0.0753	0.1067	0	0.353	0.0457	0.0977	0.2738	-0.0338	0.3755	43.0659	110.9468	-0.0835
37	-0.0127	0.0096	-0.0091	-0.0026	-0.006	0.0127	-0.0626	-0.1573	-0.2696	0.0851	0.0028	0.0651	-0.1533	0.1253	0	0.445	0.0289	-0.0651	0.9546	-0.1128	0.1866	18.0117	92.962	-19.2207
38	0.0319	-0.0664	0.0372	0.0537	-0.0284	0.0104	0.197	-0.0829	0.2036	-0.2235	-0.155	-0.0023	-0.0205	-0.2854	0	0.331	0.1068	-0.0026	0.2223	-0.0056	0.2595	27.878	110.9662	-0.7268
39	0.0136	0.0234	0.1021	0.0081	0.0651	-0.0029	0.0922	0.363	0.093	-0.0478	0.2372	-0.1059	-0.273	-0.3104	0	0.2321	-0.1227	-0.0484	0.3219	-0.0818	0.113	31.9325	91.1522	-6.8008
40	0.0195	-0.0044	0.007	0.016	0.0185	0.0108	0.074	-0.0842	-0.1175	-0.2492	0.0172	-0.1026	0.1498	-0.0371	0	0.1499	0.0217	-0.012	0.3038	-0.0202	0.1419	32.8318	86.4421	4.4536
41	0.0137	-0.0137	0.0136	0.036	0.005	0.0164	0.1563	-0.2091	-0.5458	0.0509	-0.0454	-0.2938	0.089	-0.0106	-0	0.7022	0.1275	0.1856	0.5654	-0.0525	0.6583	52.717	64.424	-5.1836
42	0.023	-0.0432	0.0146	0.014	-0.0201	0.0024	0.3762	0.3857	-0.1474	-0.2626	-0.0938	0.0748	0.2386	0.3443	-0	0.343	0.4215	0.7345	0.3279	-0.3018	-0.1409	57.8616	79.5842	-13.0831
43	0.0028	0.0026	-0.0005	-0.0016	-0.0001	-0.0011	-0.1026	0.0277	0.0734	0.0346	-0.0562	-0.0158	-0.0243	0.0537	0	0.1024	0.3161	0.5647	0.8131	0.1263	0.782	74.2874	89.0768	-12.5675
44	0.0241	0.0243	0.0155	0.0036	-0.0198	0.0295	-0.1509	-0.0291	0.2381	-0.2949	0.0304	0.011	-0.0021	0.0419	0	0.3742	0.0151	0.1676	0.4279	0.0634	0.4322	59.7529	93.5038	-6.1524
45	0.0005	-0.0013	0.0017	-0.001	-0.0026	-0.0002	-0.0083	0.0126	0.0411	0.0054	-0.0097	-0.0156	0.0467	-0.0115	-0	0.7375	-0.0251	0.0797	0.6588	0.1651	0.7832	60.9374	116.8557	-8.514
46	-0.0003	-0.0027	0.0044	-0.0001	-0.002	0.0017	-0.062	-0.0183	0.0257	0.019	0.0031	0.0467	0.0355	-0.0042	0	0.992	-0.0661	0.1647	0.4365	-0.078	0.6803	64.3622	69.0937	1.1626
47	-0.001	0.0034	-0.0009	0.0053	0.0032	-0.0002	0.0368	0.0521	0.1041	-0.0097	0.0495	-0.0192	-0.014	0.0336	0	0.5841	0.3763	0.4303	0.53	-0.2626	0.7168	66.3498	74.3379	-12.9205
48	0.0018	0.0018	0.0011	-0.0059	0.0037	0.006	-0.016	0.0373	0.0024	-0.0593	0.0431	-0.048	0.0146	0.0251	-0	0.4412	0.2355	0.583	0.8911	0.0099	1.1241	71.4169	81.3516	-15.1803
49	0.0013	-0.0062	0.0092	-0.0161	-0.0142	0.0106	0.1668	-0.169	-0.022	-0.1397	-0.1352	-0.0879	0.187	-0.0822	-0	0.4574	0.1422	0.0902	0.3737	-0.04	0.4687	52.527	77.9941	-0.719
50	0.0002	-0.0015	0.0015	0.001	-0.0059	0.0006	0.0489	0.046	-0.0263	-0.0693	0.0444	0.0208	-0.0264	-0.0186	-0	0.7357	-0.0173	-0.0479	0.5491	0.0174	0.7611	35.9198	67.6859	-1.0945
51	0.0094	-0.0137	-0.0104	-0.0029	0.0153	0.01	0.1446	-0.019	0.1122	0.0214	0.016	0.075	0.1059	-0.0115	-0	0.4944	-0.0269	-0.0188	0.2707	-0.076	0.3094	42.1727	77.3796	-8.3685
52	0.0107	-0.0063	0.0085	0.0001	0.0071	0.0283	-0.1395	0.299	0.082	-0.0753	0.1009	0.0559	0.1205	0.0161	0	1.6443	0.1181	-0.1171	0.0658	-0.6581	-0.1738	47.8084	72.4976	-17.3077

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'I' and (resid -73 through -54 )
2	X-RAY DIFFRACTION	2	chain 'I' and (resid -53 through -14 )
3	X-RAY DIFFRACTION	3	chain 'I' and (resid -13 through 46 )
4	X-RAY DIFFRACTION	4	chain 'I' and (resid 47 through 73 )
5	X-RAY DIFFRACTION	5	chain 'J' and (resid -73 through -54 )
6	X-RAY DIFFRACTION	6	chain 'J' and (resid -53 through 6 )
7	X-RAY DIFFRACTION	7	chain 'J' and (resid 7 through 26 )
8	X-RAY DIFFRACTION	8	chain 'J' and (resid 27 through 73 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 39 through 63 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 64 through 77 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 78 through 120 )
12	X-RAY DIFFRACTION	12	chain 'A' and (resid 121 through 134 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 25 through 75 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 76 through 102 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 15 through 20 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 21 through 35 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 36 through 44 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 45 through 72 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 73 through 79 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 80 through 89 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 90 through 96 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 97 through 101 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 102 through 106 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 107 through 111 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 112 through 117 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 26 through 34 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 35 through 52 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 53 through 87 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 88 through 121 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 39 through 44 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 45 through 54 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 55 through 63 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 64 through 78 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 79 through 85 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 86 through 113 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 114 through 133 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 17 through 24 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 25 through 49 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 50 through 82 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 83 through 102 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 14 through 44 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 45 through 72 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 73 through 79 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 80 through 111 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 112 through 118 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 30 through 34 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 35 through 45 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 46 through 52 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 53 through 80 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 81 through 87 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 88 through 100 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 101 through 121 )

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