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- PDB-7n9v: CA-targeting nanobody is a tool for studying HIV-1 capsid lattice... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7n9v

Title

CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions

Components

Capsid protein
Nanobody-GYAR

Keywords

VIRAL PROTEIN/IMMUNE SYSTEM / HIV-1 / hexamer / nanobody / CypA / VIRAL PROTEIN-IMMUNE SYSTEM complex

Function / homology

Function and homology information

viral nucleocapsid / host cell cytoplasm / viral translational frameshifting / host cell nucleus / virion membrane / structural molecule activity / RNA binding / zinc ion binding / ATP binding
Similarity search - Function

Biological species

Human immunodeficiency virus 1

Lama glama (llama)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.45 Å

Authors

Tripler, T.N.

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	P50GM082251	United States
National Institutes of Health/National Cancer Institute (NIH/NCI)	F32 GM131426 01A1	United States

Citation

Journal: To Be Published
Title: CA-targeting nanobody is a tool for studying HIV-1 capsid lattice interactions
Authors: Gerber, E.E. / Digiananttonio, K.M. / Tripler, T.N. / Smaga, S.S. / Summers, B.J. / Xiong, Y.

History

Deposition	Jun 18, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 22, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7n9v.cif.gz	943.2 KB	Display	PDBx/mmCIF format
PDB format	pdb7n9v.ent.gz	668.6 KB	Display	PDB format
PDBx/mmJSON format	7n9v.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7n9v_validation.pdf.gz	517.3 KB	Display	wwPDB validaton report
Full document	7n9v_full_validation.pdf.gz	554.6 KB	Display
Data in XML	7n9v_validation.xml.gz	67.6 KB	Display
Data in CIF	7n9v_validation.cif.gz	90.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/n9/7n9v ftp://data.pdbj.org/pub/pdb/validation_reports/n9/7n9v	HTTPS FTP

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Related structure data

Related structure data	7n9uC 7n9xC 3h47S 5o2uS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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	#136 - Apr 2011 Nanobodies similarity (1) #163 - Jul 2013 HIV Capsid similarity (2) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

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Assembly

Deposited unit

C: Capsid protein

A: Capsid protein

D: Capsid protein

G: Capsid protein

I: Capsid protein

K: Capsid protein

J: Nanobody-GYAR

B: Nanobody-GYAR

E: Nanobody-GYAR

F: Nanobody-GYAR

H: Nanobody-GYAR

L: Nanobody-GYAR

221 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	102.548, 140.378, 125.186
Angle α, β, γ (deg.)	90.000, 113.896, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 177 or resid 183 through 221))
d_2	ens_1	(chain "C" and (resid 1 through 88 or resid 93 through 177 or resid 183 through 221))
d_3	ens_1	(chain "D" and (resid 1 through 88 or resid 93 through 177 or resid 183 through 221))
d_4	ens_1	(chain "G" and (resid 1 through 88 or resid 93 through 177 or resid 183 through 221))
d_5	ens_1	(chain "I" and (resid 1 through 88 or resid 93 through 177 or resid 183 through 221))
d_6	ens_1	(chain "K" and (resid 1 through 88 or resid 93 through 221))
d_1	ens_2	chain "B"
d_2	ens_2	chain "E"
d_3	ens_2	chain "F"
d_4	ens_2	chain "H"
d_5	ens_2	chain "J"
d_6	ens_2	chain "L"

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	PRO	ALA	B	1 - 173
d_1	2	ens_1	ASN	VAL	B	179 - 217
d_2	1	ens_1	PRO	ALA	A	1 - 88
d_2	2	ens_1	PRO	ALA	A	90 - 174
d_2	3	ens_1	ASN	VAL	A	178 - 216
d_3	1	ens_1	PRO	ALA	C	1 - 88
d_3	2	ens_1	PRO	ALA	C	90 - 174
d_3	3	ens_1	ASN	VAL	C	180 - 218
d_4	1	ens_1	PRO	ALA	D	1 - 88
d_4	2	ens_1	PRO	ALA	D	93 - 177
d_4	3	ens_1	ASN	VAL	D	183 - 221
d_5	1	ens_1	PRO	ALA	E	1 - 88
d_5	2	ens_1	PRO	ALA	E	93 - 177
d_5	3	ens_1	ASN	VAL	E	183 - 221
d_6	1	ens_1	PRO	ALA	F	1 - 88
d_6	2	ens_1	PRO	VAL	F	93 - 216
d_1	1	ens_2	ASP	SER	H	1 - 113
d_2	1	ens_2	ASP	SER	I	1 - 113
d_3	1	ens_2	ASP	SER	J	1 - 113
d_4	1	ens_2	ASP	SER	K	1 - 113
d_5	1	ens_2	ASP	SER	G	1 - 113
d_6	1	ens_2	ASP	SER	L	1 - 113

NCS ensembles :

ID
ens_1
ens_2

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Components

#1: Protein	Capsid protein Mass: 24639.279 Da / Num. of mol.: 6 / Fragment: UNP residues 133-354 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Human immunodeficiency virus 1 / Gene: gag / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B6DRA0
#2: Antibody	Nanobody-GYAR Mass: 12135.625 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lama glama (llama) / Production host: Escherichia coli BL21(DE3) (bacteria)
Has protein modification	Y

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.77 Å³/Da / Density % sol: 67.37 %
Crystal grow	Temperature: 297 K / Method: microbatch / Details: potassium nitrate, pH 6.9, 20% PEG3350

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 24-ID-C / Wavelength: 0.9791 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Oct 29, 2018

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9791 Å / Relative weight: 1

Reflection

Resolution: 3.45→50 Å / Num. obs: 39258 / % possible obs: 96.2 % / Redundancy: 2.8 % / B_iso Wilson estimate: 116.18 Å² / R_merge(I) obs: 0.11 / R_pim(I) all: 0.077 / R_rim(I) all: 0.134 / Χ²: 1.049 / Net I/σ(I): 6.6

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
3.5-3.56	2.8	0.822	1994	0.548	0.571	1.005	0.875	97.3
3.56-3.63	2.8	0.765	1959	0.569	0.535	0.937	0.923	97.2
3.63-3.69	2.8	0.716	1969	0.618	0.504	0.879	0.963	97.1
3.69-3.77	2.7	0.56	1967	0.711	0.398	0.69	0.978	96.9
3.77-3.85	2.8	0.495	1966	0.776	0.348	0.608	1.003	97.2
3.85-3.94	2.7	0.43	1934	0.803	0.307	0.531	1.063	95.6
3.94-4.04	2.6	0.317	1910	0.888	0.231	0.394	1.031	94.3
4.04-4.15	2.5	0.302	1892	0.899	0.225	0.378	1.092	92.7
4.15-4.27	2.8	0.256	1962	0.919	0.181	0.315	1	97.1
4.27-4.41	2.9	0.212	1965	0.948	0.146	0.258	1.004	96.8
4.41-4.57	2.9	0.175	1952	0.962	0.121	0.214	1.103	95.7
4.57-4.75	2.8	0.161	1945	0.964	0.111	0.197	1.182	96
4.75-4.97	2.8	0.134	1984	0.972	0.093	0.164	1.165	96.5
4.97-5.23	2.7	0.137	1952	0.969	0.098	0.169	1.149	96.3
5.23-5.55	2.6	0.13	1907	0.974	0.094	0.162	1.2	93.2
5.55-5.98	3	0.114	1999	0.985	0.077	0.138	1.136	98.5
5.98-6.58	3	0.09	2001	0.988	0.061	0.11	1.081	97.9
6.58-7.53	2.8	0.069	2015	0.99	0.047	0.084	1.088	97.4
7.53-9.48	2.7	0.057	1981	0.994	0.039	0.069	1.016	96
9.48-50	2.8	0.05	2004	0.994	0.035	0.062	0.931	95.4

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Processing

Software

Name	Version	Classification
PHENIX	1.19.1_4122	refinement
DENZO		data reduction
HKL-2000		data scaling
PDB_EXTRACT	3.27	data extraction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entries 5O2U & 3H47

5o2u

3h47

Resolution: 3.45→46.88 Å / SU ML: 0.5138 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 29.8309
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2575	1997	5.09 %	RANDOM
R_work	0.2123	37218	-	-
obs	0.2147	39215	91.94 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 168.99 Å²

Refinement step

Cycle: LAST / Resolution: 3.45→46.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15089	0	0	0	15089

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0071	15390
X-RAY DIFFRACTION	f_angle_d	1.3996	20891
X-RAY DIFFRACTION	f_chiral_restr	0.0766	2339
X-RAY DIFFRACTION	f_plane_restr	0.0085	2729
X-RAY DIFFRACTION	f_dihedral_angle_d	4.6246	2121

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	B	X-RAY DIFFRACTION	Torsion NCS	1.28529102178
ens_1	d_3	B	X-RAY DIFFRACTION	Torsion NCS	0.778678223006
ens_1	d_4	B	X-RAY DIFFRACTION	Torsion NCS	1.41720889347
ens_1	d_5	B	X-RAY DIFFRACTION	Torsion NCS	1.3642064415
ens_1	d_6	B	X-RAY DIFFRACTION	Torsion NCS	1.15852736795
ens_2	d_2	H	X-RAY DIFFRACTION	Torsion NCS	0.543810989566
ens_2	d_3	H	X-RAY DIFFRACTION	Torsion NCS	0.50625235437
ens_2	d_4	H	X-RAY DIFFRACTION	Torsion NCS	0.408384225718
ens_2	d_5	H	X-RAY DIFFRACTION	Torsion NCS	0.558337638122
ens_2	d_6	H	X-RAY DIFFRACTION	Torsion NCS	0.591552935454

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 (%)
3.45-3.54	0.4736	64	0.3597	1106	X-RAY DIFFRACTION	38.37
3.54-3.64	0.3551	162	0.3188	2733	X-RAY DIFFRACTION	96.08
3.64-3.74	0.3252	144	0.304	2783	X-RAY DIFFRACTION	96.98
3.74-3.86	0.3254	153	0.2723	2781	X-RAY DIFFRACTION	97.02
3.86-4	0.3512	135	0.273	2786	X-RAY DIFFRACTION	95.36
4-4.16	0.2818	169	0.2519	2656	X-RAY DIFFRACTION	93.08
4.16-4.35	0.2865	138	0.2139	2809	X-RAY DIFFRACTION	96.91
4.35-4.58	0.2502	149	0.2027	2765	X-RAY DIFFRACTION	96.14
4.58-4.87	0.2248	137	0.1904	2780	X-RAY DIFFRACTION	96.18
4.87-5.24	0.2812	144	0.2028	2791	X-RAY DIFFRACTION	96.1
5.24-5.77	0.2929	167	0.2259	2725	X-RAY DIFFRACTION	94.98
5.77-6.6	0.2305	132	0.2185	2869	X-RAY DIFFRACTION	98.07
6.6-8.31	0.2522	155	0.1953	2796	X-RAY DIFFRACTION	96.16
8.31-46.88	0.1904	148	0.1603	2838	X-RAY DIFFRACTION	95.8

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	4.54464295702	0.845665187046	-0.0748405933346	4.1290955026	-0.699077516526	4.8381035525	0.022687539464	-0.110318160936	-0.196176289046	0.411489527379	-0.0433220529067	0.261619096007	0.166439324838	-0.115398949142	-0.020248211286	0.818062307879	0.0397881578486	0.133489171785	0.64749547342	-0.0625444648346	0.899629359682	-71.00489912	-35.0324332069	46.4318625056
2	9.74728945628	2.66845094779	-0.90452712135	4.93571951293	-0.753386840998	3.24252980634	0.720790003291	-1.10395872141	-0.607133967069	1.29925653833	-0.295540506893	-0.565255023053	-0.0994114024052	0.33912341822	-0.0159421893718	1.02621157304	-0.0611745680785	-0.0556400465346	0.536796781891	0.0475700853566	0.80226888352	-61.4477794161	-38.8233943202	49.9059616614
3	3.67914082791	-2.46371079624	1.44164614043	9.16447846129	1.79379246852	5.42017453651	-0.210520381822	0.0207439975477	0.452810505547	2.26973860443	0.851314457703	-2.16439722581	0.596350106171	1.1693471274	-0.315204897797	1.65201896171	0.495789162498	-0.763704803909	1.41870704073	-0.100147349838	1.98861852082	-37.5749240012	-30.9693044625	63.392835011
4	4.15955392772	-0.67828318925	1.66864277255	4.71718451416	2.71612971275	6.93192312543	-0.037614146851	0.0837602876894	-0.048790501716	-1.06341613451	-0.315977346167	0.99859919042	-0.478946821548	-0.661312499543	0.225869375038	1.34641363987	0.0296453741156	-0.254404312508	0.809300138207	0.102394858106	1.02006762833	-81.3177152983	-0.955104984311	22.4754984878
5	3.55094528979	-0.826164441381	-1.41096913458	8.48307030513	2.49142941431	4.31148418044	0.229714348655	0.660027324888	-0.458877003613	-1.2280435106	-0.362865184741	0.34565323314	-0.0494267838899	-0.175633592602	0.198014919363	1.86859150831	-0.0314060550656	-0.038940123671	1.44055501338	-0.258706334132	0.890305626554	-65.2995849885	-27.6635515036	3.81112363656
6	5.36779619221	0.333403341518	-0.503726104195	3.5744489566	1.93497389782	4.47862185156	-0.132868901364	-0.872586685727	-0.423385309515	1.28188549625	0.21775121597	0.404413446515	0.027910500136	-0.236400279309	-0.117028086295	0.988441052633	0.18912098205	0.140994488075	0.772739520126	0.144621571465	0.920553322648	-63.1936850503	-20.1488739805	64.6907951428
7	2.7708971113	4.64917336039	-0.459534787474	6.85295342153	0.696678386795	2.05828703041	-0.273763801675	0.429870994986	-0.676120189649	1.13437106905	0.633551241402	-1.56358930776	0.115506676244	0.674661662223	-0.196852668034	1.04546100985	0.0253492731982	-0.292581649989	1.1332915109	-0.0505530519063	1.3199421153	-43.3173207881	-5.60191861196	64.6702530905
8	4.63717988846	1.04319356179	2.58296837393	9.17166367796	2.08390945293	2.04887737675	-0.676395472034	-0.131609085026	0.430168409987	1.1212069154	-0.424606053447	0.0042361098043	-0.360903747883	-0.0654625465613	-0.0947342895437	1.34903048403	-0.440179798231	-0.131429851869	1.70751099382	-0.311344535718	1.47517082588	-37.1901683627	11.5881622293	66.7129038039
9	4.57131388124	0.327254512534	-0.868705028517	4.64830039564	0.429920732378	5.42686293792	-0.246176667918	-0.415354636495	0.230048566568	0.534141488823	0.108700377931	0.258466156853	-0.623449756896	-0.147547307405	0.0270871685695	1.10012659544	0.000294661708173	-0.0409387164079	0.76022456643	0.044904794746	0.814559339482	-63.5727746005	5.36669360736	62.4589772116
10	2.12524742769	0.471250462176	0.0700237853047	5.76425867157	-2.96577740017	7.11416055153	-0.000281896055908	-0.465632171545	0.320009874382	-0.132777610115	-0.1294994627	-0.704241115208	-0.525301257738	0.0270063738045	-0.123579468036	1.67553669903	-0.269454709775	0.0213051894616	1.11873495397	0.0780151996269	1.11448991665	-48.4651019528	26.1890470486	35.7038375284
11	3.86225453053	0.320243271958	0.0100043964483	5.05272842916	-0.983334468213	2.00573665429	0.180408319889	0.134936170147	-0.112650354844	-0.328108879727	-0.0909852489024	0.869845973486	0.0299687962409	-0.487766481535	-0.0671572127132	0.92023063176	-0.00396762578574	-0.0582174239233	0.968756273845	-0.106121390334	0.954722145737	-81.353455513	-24.8413205412	26.0538593432
12	4.61317867822	-2.60035317167	3.21036211407	2.67808085705	-2.22124030065	2.80884065071	1.01400821467	0.756797892962	0.244619000575	-1.26859461246	-0.523193492246	-0.273189428013	1.01338526537	0.78416785584	-0.0939020375807	1.20697394139	0.166944714018	-0.0508788577556	0.876884600811	-0.154130412632	1.14362143496	-60.5454284388	-38.6638252877	26.2062125115
13	5.80042977753	-2.17549000994	3.74372743637	5.20818849709	-2.74143366619	8.63928417496	0.715957930879	0.567008155643	-0.637384984983	-0.113451529886	-0.202888354749	0.8213744298	1.83229574915	0.249657097096	-0.401208926314	0.966059553536	0.164594898584	0.149620202298	0.847721477186	-0.0621927760706	1.39433586095	-49.8922860998	-50.8287079694	35.1715029657
14	1.49788112542	1.73604421701	0.187850866184	4.90935238903	0.188359793486	5.06646073888	0.40341628831	-0.230104302501	-2.41538048012	0.661258774191	-1.12917255261	0.585560329436	1.26518957452	-1.23126157482	0.31010183564	1.06151709322	-0.0689631457237	-0.0686280015093	1.10154557251	-0.00811698427657	1.46456997304	-81.3116961942	2.47798499195	47.4915456466
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51	3.89768645468	0.522959434465	-2.90928710783	6.98106784259	0.133441023635	4.50801692172	0.565674613059	0.445719999419	1.99411347683	-3.67722135305	-0.226605921242	-1.60107325854	-1.20059264919	-0.330796990245	-1.06707554833	2.99254051753	-0.962071424813	-0.0424982811125	3.47389655729	0.294818719384	3.33239631761	-41.5528571658	37.0928189506	62.8283955387
52	1.77726504759	-0.304026113447	-0.0281408661518	1.99226198865	-1.98664469932	2.50951385801	0.474372924654	-0.831400485333	0.547413688923	0.711190034735	-0.315024360359	-0.0991592990941	0.353117391739	-0.0526618186104	-0.374738448595	2.9110533487	-1.18421034493	-2.20991310191	0.868107733143	-1.28797563495	4.86299631186	-39.7883620056	37.1152111551	70.9907863205
53	4.1986803986	0.561342230607	-4.85879680035	9.36844626492	0.764472832293	5.85471840658	0.748974612802	-0.295428455596	0.865129107492	2.85372936117	1.02520563361	-1.01118317858	0.126884307219	1.76533102409	-0.648906354469	4.10606325432	0.41097136788	-1.02625140999	2.58103480021	-0.714922812696	2.64527992618	-39.6751700595	36.3724820945	85.2771458936
54	2.11313969695	-2.06969572033	-0.783690504592	3.48226360811	0.368051445722	0.382672155576	0.96663798927	-1.05424474279	2.82775671234	0.0579350539288	1.02115868878	-2.11199112863	0.451322146225	1.43600940925	-1.24969297157	3.16311897632	-1.09467119562	0.760027537797	2.21471532759	-1.13378792488	3.02523493872	-31.4092729599	29.9353259791	72.6677728119
55	4.97620770379	-2.9338590527	0.169629476417	9.13447119763	-5.30064973958	4.35710817865	0.705073429128	-1.83467298598	2.84149764964	-1.42935363814	-0.525276325315	-2.28524931362	0.335293357473	0.856801051343	-0.801114429613	1.9017886654	-1.53167819002	0.597207818602	1.82770155539	-0.48079103776	2.11936514447	-28.7309058313	23.9684705577	62.3782919818
56	3.4518223531	1.87216857873	1.72046406513	7.58802334181	-2.42158117607	2.89325104491	0.308301564266	-0.755055620703	-0.135064959667	2.20929722644	1.02339383832	-1.4206906976	-0.600246115143	0.279981310652	-0.802861080168	2.92528747979	-0.349552124262	-0.684948206207	2.22052970476	-1.00020579117	4.0015025614	-29.0980231491	37.2576984755	79.0861328732
57	3.88558927136	-3.10661323439	-1.8871902893	2.60603310391	0.247482843394	8.82832944886	0.808038958736	0.956826181924	2.2876818	-0.14156921512	0.150791719653	-0.0634987182471	-0.552623256123	-1.41629175795	0.0649922028198	1.82503729418	0.435639524573	0.565004836925	2.11268132999	0.708402789893	1.31724609288	-46.2226987524	37.759145291	9.03393961866
58	3.02163692537	-4.08767650832	-3.66776227471	5.69560362179	5.02633042857	4.49362309739	1.19146983773	-0.389374152423	2.41162274985	1.60196560042	-0.150310874259	0.453019496375	-0.641986125656	-0.649331015571	-0.822689413173	2.06630262729	0.49560171105	0.688170357284	2.197788298	0.953511080712	2.87746088562	-59.1150619249	57.5041468054	9.9491749877
59	5.95683364598	1.44269720849	-3.06404668572	0.534939071588	-0.327861698181	8.01880715825	-0.0764380688496	0.349983178545	0.410356440922	-0.89032468629	0.539418806312	0.244686091275	-1.06169104398	-0.405524941452	0.00422634405518	2.26587825887	0.142612473741	0.510323889875	1.84245659186	0.545382089236	1.07077001886	-54.2095733762	35.4517905846	9.93153306821
60	5.07349750218	-0.336965076996	-1.50127870812	6.12812306019	0.522999770039	3.97782144565	-0.0738170754628	0.620225728777	2.3371161804	0.697915363263	1.32954345171	-0.654969731931	-1.71110199117	-0.14627220446	-0.232224042433	2.69446343106	-0.402117021242	0.348403937957	1.44718238532	0.355215929507	1.66784618226	-52.064775263	44.8940737577	21.7723963175
61	5.9514053658	-2.37284326097	-3.15134380333	7.88501246129	3.6753811513	2.51166446825	-0.263015401246	0.585941212942	2.10469497589	0.667088590274	0.936366656356	0.19574594407	0.0137463409898	-2.15162413458	-0.220580818553	3.43132882327	0.442186941164	-0.217593672635	1.83747201094	-0.0754682449524	1.48373853376	-63.0056952678	41.8975934881	22.034193942
62	2.40105498201	0.2233641491	-2.04051031422	6.20148429922	0.880715402287	2.19130977656	0.425577445521	0.627129557946	0.188005928152	-0.338143058684	-0.244411596537	1.54642328149	-1.72520496091	-2.34509177005	-0.171170275036	2.14613734944	0.086624028177	0.294947701639	2.53058454331	0.694570946913	1.37874124807	-60.0721919306	38.8266299153	9.55905365314
63	8.59033808802	-3.8122062561	-2.38587931147	2.19251572432	-0.273178662214	4.16890905466	1.23533909502	-0.199256568283	3.09383152336	-0.667201564889	0.155390839226	-0.526161757528	-1.81671451336	-0.758355048431	-0.63610803005	2.44751030263	0.0465309825036	0.152722954119	1.33773313592	-0.147656622331	2.56493579255	-60.848131629	56.115697324	17.8539234698
64	5.75932144312	-1.30044669868	-1.96171777226	0.274604062643	0.448860055019	4.95653914301	-0.440288199409	2.41722821205	2.02509943087	-0.0862012452172	0.758444496306	-0.588026564118	-2.09105691831	-0.231790145429	-0.237972342358	2.66303816449	-0.0835496054854	0.412591360986	1.35186039924	0.458627891133	1.63563843473	-49.9218259976	43.9740060412	16.7461957831
65	9.09233045055	-1.33319487008	6.58428826391	1.45783102486	-0.463261520791	4.99117484867	1.31235690648	1.36598440642	0.0538874811949	-0.569335288244	0.997652254725	0.133397290745	1.95260550037	-0.828647931746	1.11261020103	2.60788643243	-0.734199404359	0.605838545033	0.553389014936	0.567411394375	1.23854956664	-44.7111277254	33.0047448147	17.4862631967
66	5.36997361676	2.0779905522	5.40134669871	2.31845413934	3.65109082314	6.89497041168	-0.507554887136	-1.44625375153	-2.00489577843	4.54904285751	1.99101263714	0.102487648157	0.541174126807	1.18791908776	0.596115043228	1.30767959328	0.3883344007	0.49250570216	2.52724040223	0.563288556777	2.46875999542	-50.320704166	52.9633682536	12.3105021616
67	6.10484155885	0.764610545267	6.06167313091	9.78162244137	1.65190841853	6.05991092701	-0.606113739636	1.82060201505	-0.53208426489	0.0156626226796	0.311576434835	-1.42348665192	-0.970409694527	0.233958306293	-0.292291631227	5.71501686438	0.166652257443	0.533622389732	2.83550494375	0.135045231089	1.85878349652	-67.0891179759	-1.20967143084	-21.0083814481
68	7.6574814542	-6.35250031383	1.95208360403	9.10164351558	0.00778923016843	1.17027987834	0.119521426588	2.48360570778	0.143832474316	-2.10124784725	1.36109957531	0.842160303935	-0.732878715809	0.0892831076627	0.588010898568	4.9707349381	-0.87829147324	0.0772677254721	5.11150679902	-0.468338935695	2.74235975702	-88.5382085706	6.06620815889	-27.6280682307
69	2.01823708892	0.972010189439	-0.51973767806	5.22720490543	1.71927121249	0.673841356557	-0.998550703734	3.97467773368	-2.53598372613	-0.604929464174	-0.00914347298926	0.46281284989	-2.86190203743	0.458755883125	-0.26001669118	5.52571652858	0.811466662086	-0.072288409253	3.63308434324	-0.65166559763	1.18142166275	-73.6123851046	-0.677896777287	-15.6402465059
70	9.06895446823	2.01009509539	-2.02185227824	6.34041256429	0.504324964777	0.597414791921	1.8075717165	0.364641184171	0.938732360233	-0.0911623964418	1.00242480449	0.261100876249	-1.04290349074	-1.48874046866	0.678026529959	4.85597857723	0.622542165665	-0.536389785557	2.15407165285	0.0717639665747	0.90706113632	-76.6033223561	11.6669032504	-13.6389109721
71	8.47128203156	-3.55021046976	-1.40885894547	4.14748356637	1.96269236951	0.865150040223	-0.899893500893	-0.566680351027	0.939989479466	0.364903824699	0.257319517905	2.24938452851	0.184678646531	-1.53915695693	0.307186563769	3.95042125544	0.044722576968	-0.731355322326	2.12156785809	-0.0928064996967	2.93395531182	-83.7788280798	3.78136790945	-8.12234398521
72	3.85594287288	1.03246802484	4.3434148461	1.63656483029	-0.0133314610441	5.92589308204	-0.461001024195	1.20102260554	-1.27323353607	-0.0362975813764	0.278623286222	-0.908008415148	-0.898194505184	0.960651409024	-0.530050425258	6.57105814658	-0.506597588805	1.15924399769	2.1535125659	-0.503663618718	3.46821318945	-77.9038280268	-8.54937496373	-15.0343136106
73	6.15689739737	-1.19641247018	0.731391003542	3.66892627775	0.181113524094	4.37298274903	-0.828536914767	1.88968137144	-0.102103978261	-2.32540750379	-1.0429846054	2.5580849402	-1.25492328614	-1.60919980427	-0.315170349597	5.53052202153	0.635148479021	-2.15152805705	4.18364853956	-2.17538520124	3.00214561044	-81.4879557458	-1.48106569362	-17.9044570067
74	3.34301094658	0.298687633455	-4.27491462467	1.34174574362	0.522164616678	6.11221075958	-0.355531235819	0.380327930466	2.17067350665	-1.72324904178	0.00808802178356	-0.447237043048	-1.21353600269	0.228175082235	1.0331694072	3.63684497048	0.816559589267	-0.449848784455	2.4856811635	0.651783517975	2.93944959757	-89.5143401075	10.0541587638	-20.6486458065
75	2.59729530187	1.62685856288	-2.15389032048	1.92844237473	-1.1410743111	1.84095893207	-0.396165578253	3.19486793944	-0.215395646015	-1.95906113214	1.65436203177	0.253785246766	-0.964569538613	-0.611404207567	1.638024965	5.40406339833	1.42519266504	-1.11284054862	3.62777779323	-0.58107122832	0.577900939425	-73.7004799467	6.46044371048	-17.9753322004
76	5.41022705183	2.86956620696	-1.53459186377	7.19637747047	4.48269013739	6.05362348183	-0.4431196739	1.85798338128	-1.85301305603	0.028589215152	1.91285141428	-2.37455445963	0.451338452669	1.56509430003	-0.524246596747	3.35395688167	0.981227749369	0.617871226861	2.46425590064	-0.12721054688	1.90128668914	-63.4436520062	2.49058473401	-12.7141897822
77	0.855793401697	-1.24151828395	0.34280842664	4.47122429592	0.410601905206	0.801251006534	-0.564001250887	2.96440942571	1.18188600667	-2.50188731275	0.151989002477	2.02344844089	-0.950906888023	1.21916664922	0.229683602098	5.02147532077	0.829129317863	-0.80953953385	4.870077035	-0.0771330832932	2.10674790095	-78.7380511133	8.49919264096	-26.3817479207
78	5.82922666414	5.17740661084	3.42001192531	6.53430595126	0.245266143202	5.90882471063	-3.47526447354	1.65521328059	-3.83369593938	-0.406999128695	0.0960323905213	-0.639035412982	1.4217724104	-1.63000581184	0.138599552917	0.914608846573	1.97008080843	1.79235507395	1.35052101362	-1.88249135515	2.60706239955	-57.7036212739	-54.7048014327	-2.58425829835
79	7.51663171266	5.55019172165	4.76840346027	4.15107063609	2.95801086082	7.4771478557	-1.68893060061	2.03482848529	-2.11656329427	-1.15707966677	2.02509458451	-1.14967709023	0.76079900158	-1.03334960171	0.82539555971	5.48042786652	-0.418172216644	1.53976954189	3.045996889	-1.68297514705	5.78935075862	-78.2840371495	-64.1937119165	-9.18861635974
80	0.287410095064	-0.572098964655	-0.170725047127	2.42796880544	-0.376741345214	0.300812618033	-0.371602916325	0.526852692706	-3.21571453657	-1.91343632336	0.535818629957	0.0254223761896	2.4932174966	-0.508209154552	1.43386455501	3.09234067984	1.43844049539	-0.567781025212	1.42334522459	-1.99053915382	3.60979352362	-62.5603108694	-55.0478287151	4.24993906383
81	8.81522476756	4.15537562415	7.97948710407	3.1763141684	2.74468702476	8.04229426406	-2.49363016486	3.61124660863	-4.51008519236	-2.28259172583	-0.537289905133	0.168308802927	2.07836633105	-0.748038849494	0.250878636164	2.65085801234	0.286751900755	0.337529346466	2.86948449941	-0.935472772613	2.15045888436	-69.2641441795	-49.0757766102	-4.02759840336
82	7.55862349029	2.7813894229	2.44368553558	5.04518576026	0.930471092558	1.05465918037	-1.72712536984	2.40687623973	-1.93132947242	-0.622049648459	-0.0612029296336	0.149765055851	0.63170631251	-1.49389109216	0.837453808394	2.29841645852	0.0497047917285	-0.209428699852	2.16084568133	-0.962669729063	2.2749328124	-72.4448891656	-46.1391682848	-6.75989461461
83	3.92754320985	2.26202539556	3.524382234	3.8843155408	0.418958230506	4.66001052148	-1.93692474111	0.461030799257	-2.29377451591	-0.700801428607	0.388287129095	0.0722022628825	0.716851872732	1.32180265139	0.618684378541	2.40757307923	-0.447768098793	0.130603209644	1.95135759702	-0.451597685575	2.16714389921	-77.5282076801	-48.6893546347	3.56223849737
84	7.17363914748	1.21306897266	-5.52127164462	2.1039634944	-0.71076009406	4.27680492767	-0.567321717593	-0.651966543027	-3.47077357093	-0.829223774366	-0.167306454846	-0.82038411062	0.920135094895	0.239229940584	0.466649189059	2.8270096836	0.169416515408	1.03974586711	1.60334760574	-0.641963328329	3.90201263556	-68.5030958044	-58.0498061963	5.56774593535
85	2.17111439783	2.19081250329	-3.08804835827	4.08857086098	-2.59218900955	6.90529083114	-1.73678792116	1.85406699924	-1.48227256925	-1.63318981471	0.95801047982	-0.552595243983	1.12634684283	0.497444418014	0.635752226263	4.74915556476	-0.865021866669	-1.77268131282	3.83933330113	-0.839893683636	3.71050005028	-82.0884439417	-56.987912927	-8.16272785749
86	3.20703025559	0.326798534618	-1.91649102376	4.6770807465	-2.08538000991	1.94847424558	-2.71527178437	-0.00436137025562	-3.20272882426	-2.19399498718	0.420863204029	-0.283340944468	3.01313289153	0.353949347335	0.0781170915599	2.16659219423	-0.209433359201	0.454285659058	2.36600516692	-1.16286485186	2.57348397271	-62.6792759441	-48.233287485	-3.61797792065
87	0.792925658088	0.55733484056	1.59444413605	6.3937809764	2.80612762549	4.52698953401	-1.69895171472	2.26517848236	-3.08060293375	-1.96171494583	1.46938766697	0.39753653603	0.315766423013	-1.30103685146	0.829709149734	3.6265243477	0.2076483682	0.133761835378	3.51056065947	-1.58904634517	3.18320706072	-70.4226104045	-58.2427771218	-11.7546076193

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'C' and (resid 1 through 125 )	C	A	1 - 125	1 - 122
2	2	chain 'C' and (resid 126 through 145 )	C	A	126 - 145	123 - 142
3	3	chain 'C' and (resid 146 through 221 )	C	A	146 - 221	143 - 216
4	4	chain 'A' and (resid 1 through 145 )	A	B	1 - 145	1 - 141
5	5	chain 'A' and (resid 146 through 221 )	A	B	146 - 221	142 - 217
6	6	chain 'D' and (resid 1 through 125 )	D	C	1 - 125	1 - 122
7	7	chain 'D' and (resid 126 through 176 )	D	C	126 - 176	123 - 173
8	8	chain 'D' and (resid 177 through 223 )	D	C	177 - 223	174 - 220
9	9	chain 'G' and (resid 1 through 143 )	G	D	1 - 143	1 - 143
10	10	chain 'G' and (resid 144 through 223 )	G	D	144 - 223	144 - 223
11	11	chain 'I' and (resid 1 through 125 )	I	E	1 - 125	1 - 125
12	12	chain 'I' and (resid 126 through 175 )	I	E	126 - 175	126 - 175
13	13	chain 'I' and (resid 176 through 223 )	I	E	176 - 223	176 - 223
14	14	chain 'K' and (resid 1 through 16 )	K	F	1 - 16	1 - 16
15	15	chain 'K' and (resid 17 through 48 )	K	F	17 - 48	17 - 48
16	16	chain 'K' and (resid 49 through 62 )	K	F	49 - 62	49 - 62
17	17	chain 'K' and (resid 63 through 83 )	K	F	63 - 83	63 - 83
18	18	chain 'K' and (resid 84 through 125 )	K	F	84 - 125	84 - 125
19	19	chain 'K' and (resid 126 through 145 )	K	F	126 - 145	126 - 145
20	20	chain 'K' and (resid 146 through 160 )	K	F	146 - 160	146 - 160
21	21	chain 'K' and (resid 161 through 176 )	K	F	161 - 176	161 - 176
22	22	chain 'K' and (resid 177 through 193 )	K	F	177 - 193	177 - 188
23	23	chain 'K' and (resid 194 through 205 )	K	F	194 - 205	189 - 200
24	24	chain 'K' and (resid 206 through 223 )	K	F	206 - 223	201 - 218
25	25	chain 'J' and (resid 1 through 7 )	J	G	1 - 7	1 - 7
26	26	chain 'J' and (resid 8 through 17 )	J	G	8 - 17	8 - 17
27	27	chain 'J' and (resid 18 through 32 )	J	G	18 - 32	18 - 32
28	28	chain 'J' and (resid 33 through 52 )	J	G	33 - 52	33 - 52
29	29	chain 'J' and (resid 53 through 67 )	J	G	53 - 67	53 - 67
30	30	chain 'J' and (resid 68 through 82 )	J	G	68 - 82	68 - 82
31	31	chain 'J' and (resid 82A through 95 )	J	G	82 - 95	83 - 98
32	32	chain 'J' and (resid 96 through 112 )	J	G	96 - 112	99 - 113
33	33	chain 'B' and (resid 1 through 7 )	B	H	1 - 7	1 - 7
34	34	chain 'B' and (resid 8 through 17 )	B	H	8 - 17	8 - 17
35	35	chain 'B' and (resid 18 through 32 )	B	H	18 - 32	18 - 32
36	36	chain 'B' and (resid 33 through 39 )	B	H	33 - 39	33 - 39
37	37	chain 'B' and (resid 40 through 52 )	B	H	40 - 52	40 - 52
38	38	chain 'B' and (resid 53 through 67 )	B	H	53 - 67	53 - 67
39	39	chain 'B' and (resid 68 through 76 )	B	H	68 - 76	68 - 76
40	40	chain 'B' and (resid 77 through 82 )	B	H	77 - 82	77 - 82
41	41	chain 'B' and (resid 82A through 87 )	B	H	82 - 87	83 - 90
42	42	chain 'B' and (resid 88 through 95 )	B	H	88 - 95	91 - 98
43	43	chain 'B' and (resid 96 through 103 )	B	H	96 - 103	99 - 104
44	44	chain 'B' and (resid 104 through 112 )	B	H	104 - 112	105 - 113
45	45	chain 'E' and (resid 1 through 17 )	E	I	1 - 17	1 - 17
46	46	chain 'E' and (resid 18 through 24 )	E	I	18 - 24	18 - 24
47	47	chain 'E' and (resid 25 through 32 )	E	I	25 - 32	25 - 32
48	48	chain 'E' and (resid 33 through 39 )	E	I	33 - 39	33 - 39
49	49	chain 'E' and (resid 40 through 52 )	E	I	40 - 52	40 - 52
50	50	chain 'E' and (resid 53 through 67 )	E	I	53 - 67	53 - 67
51	51	chain 'E' and (resid 68 through 76 )	E	I	68 - 76	68 - 76
52	52	chain 'E' and (resid 77 through 82 )	E	I	77 - 82	77 - 82
53	53	chain 'E' and (resid 82A through 87 )	E	I	82 - 87	83 - 90
54	54	chain 'E' and (resid 88 through 95 )	E	I	88 - 95	91 - 98
55	55	chain 'E' and (resid 96 through 103 )	E	I	96 - 103	99 - 104
56	56	chain 'E' and (resid 104 through 112 )	E	I	104 - 112	105 - 113
57	57	chain 'F' and (resid 1 through 7 )	F	J	1 - 7	1 - 7
58	58	chain 'F' and (resid 8 through 17 )	F	J	8 - 17	8 - 17
59	59	chain 'F' and (resid 18 through 32 )	F	J	18 - 32	18 - 32
60	60	chain 'F' and (resid 33 through 52 )	F	J	33 - 52	33 - 52
61	61	chain 'F' and (resid 53 through 67 )	F	J	53 - 67	53 - 67
62	62	chain 'F' and (resid 68 through 82 )	F	J	68 - 82	68 - 82
63	63	chain 'F' and (resid 82A through 87 )	F	J	82 - 87	83 - 90
64	64	chain 'F' and (resid 88 through 95 )	F	J	88 - 95	91 - 98
65	65	chain 'F' and (resid 96 through 103 )	F	J	96 - 103	99 - 104
66	66	chain 'F' and (resid 104 through 112 )	F	J	104 - 112	105 - 113
67	67	chain 'H' and (resid 1 through 7 )	H	K	1 - 7	1 - 7
68	68	chain 'H' and (resid 8 through 17 )	H	K	8 - 17	8 - 17
69	69	chain 'H' and (resid 18 through 39 )	H	K	18 - 39	18 - 39
70	70	chain 'H' and (resid 40 through 52 )	H	K	40 - 52	40 - 52
71	71	chain 'H' and (resid 53 through 67 )	H	K	53 - 67	53 - 67
72	72	chain 'H' and (resid 68 through 76 )	H	K	68 - 76	68 - 76
73	73	chain 'H' and (resid 77 through 82 )	H	K	77 - 82	77 - 82
74	74	chain 'H' and (resid 82A through 87 )	H	K	82 - 87	83 - 90
75	75	chain 'H' and (resid 88 through 95 )	H	K	88 - 95	91 - 98
76	76	chain 'H' and (resid 96 through 103 )	H	K	96 - 103	99 - 104
77	77	chain 'H' and (resid 104 through 112 )	H	K	104 - 112	105 - 113
78	78	chain 'L' and (resid 1 through 7 )	L	L	1 - 7	1 - 7
79	79	chain 'L' and (resid 8 through 17 )	L	L	8 - 17	8 - 17
80	80	chain 'L' and (resid 18 through 32 )	L	L	18 - 32	18 - 32
81	81	chain 'L' and (resid 33 through 39 )	L	L	33 - 39	33 - 39
82	82	chain 'L' and (resid 40 through 52 )	L	L	40 - 52	40 - 52
83	83	chain 'L' and (resid 53 through 67 )	L	L	53 - 67	53 - 67
84	84	chain 'L' and (resid 68 through 82 )	L	L	68 - 82	68 - 82
85	85	chain 'L' and (resid 82A through 87 )	L	L	82 - 87	83 - 90
86	86	chain 'L' and (resid 88 through 103 )	L	L	88 - 103	91 - 104
87	87	chain 'L' and (resid 104 through 112 )	L	L	104 - 112	105 - 113

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