PDB-7n9u: CA-targeting nanobody is a tool for studying HIV-1 capsid lattice...

ID or keywords:

Entry

Database: PDB / ID: 7n9u

Title

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

Components

Capsid protein
Nanobody

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: 3.19 Å

Authors

Gerber, E.E. / Digianantonio, K.M. / Tripler, T.N. / Smaga, S.S. / Summers, B.J. / Xiong, Y.

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. / Digianantonio, 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	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7n9u.cif.gz	483.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7n9u_validation.pdf.gz	474.6 KB	Display	wwPDB validaton report
Full document	7n9u_full_validation.pdf.gz	498.3 KB	Display
Data in XML	7n9u_validation.xml.gz	36.2 KB	Display
Data in CIF	7n9u_validation.cif.gz	49.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/n9/7n9u ftp://data.pdbj.org/pub/pdb/validation_reports/n9/7n9u	HTTPS FTP

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Related structure data

Related structure data	7n9vC 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)

Deposited unit

A: Capsid protein

B: Capsid protein

C: Capsid protein

D: Nanobody

E: Nanobody

F: Nanobody

112 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Capsid protein

B: Capsid protein

C: Capsid protein

D: Nanobody

E: Nanobody

F: Nanobody

A: Capsid protein

B: Capsid protein

C: Capsid protein

D: Nanobody

E: Nanobody

F: Nanobody

defined by author
Evidence: gel filtration
223 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	129.698, 143.570, 228.940
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	23
Space group name H-M	I222
Space group name Hall	I22
Symmetry operation	#1: x,y,z #2: x,-y,-z #3: -x,y,-z #4: -x,-y,z #5: x+1/2,y+1/2,z+1/2 #6: x+1/2,-y+1/2,-z+1/2 #7: -x+1/2,y+1/2,-z+1/2 #8: -x+1/2,-y+1/2,z+1/2

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 24 or resid 26...
d_2	ens_1	(chain "B" and (resid 1 through 24 or resid 26...
d_3	ens_1	(chain "C" and (resid 1 through 24 or resid 26...
d_1	ens_2	(chain "D" and (resid 1 through 98 or resid 102 through 113))
d_2	ens_2	(chain "E" and (resid 1 through 98 or resid 102 through 113))
d_3	ens_2	chain "F"

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	VAL	A	1 - 21
d_1	2	ens_1	VAL	GLU	A	23 - 32
d_1	3	ens_1	ILE	ALA	A	34 - 62
d_1	4	ens_1	GLN	HIS	A	64 - 84
d_1	5	ens_1	GLN	ILE	A	86 - 144
d_1	6	ens_1	GLN	GLY	A	146 - 213
d_2	1	ens_1	PRO	VAL	B	1 - 21
d_2	2	ens_1	VAL	GLU	B	23 - 32
d_2	3	ens_1	ILE	ALA	B	34 - 62
d_2	4	ens_1	GLN	HIS	B	64 - 84
d_2	5	ens_1	GLN	ILE	B	86 - 144
d_2	6	ens_1	GLN	GLY	B	146 - 213
d_3	1	ens_1	PRO	VAL	C	1 - 21
d_3	2	ens_1	VAL	GLU	C	23 - 32
d_3	3	ens_1	ILE	ALA	C	34 - 62
d_3	4	ens_1	GLN	HIS	C	64 - 84
d_3	5	ens_1	GLN	ILE	C	92 - 150
d_3	6	ens_1	GLN	GLY	C	152 - 219
d_1	1	ens_2	ASP	THR	D	1 - 101
d_1	2	ens_2	TYR	SER	D	103 - 114
d_2	1	ens_2	ASP	THR	E	1 - 101
d_2	2	ens_2	TYR	SER	E	103 - 114
d_3	1	ens_2	ASP	SER	F	1 - 113

NCS ensembles :

ID
ens_1
ens_2

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.493490596433, -0.869677815245, 0.0112928695498), (0.86974930073, 0.493474600917, -0.00435570075657), (-0.00178468797645, 0.0119714627584, 0.999926746801)	32.6408997543, -56.1596953057, 0.269093377464
2	given	(-0.486189226275, -0.873585712051, 0.0216342310726), (0.873853063449, -0.486066201114, 0.0109759571147), (0.00092722919996, 0.0242415311954, 0.9997057009)	96.093722914, -56.3987937817, 0.24924312165
3	given	(-0.34534179829, 0.924744623879, -0.159957566126), (-0.936820104665, -0.329564113922, 0.117284211688), (0.0557416706792, 0.190354604415, 0.980131619084)	96.8680313434, 61.9133027878, 3.72364609777
4	given	(0.639230251226, 0.753784065217, -0.152296647835), (-0.76901538663, 0.626532108023, -0.126778755093), (-0.00014506558391, 0.198159280986, 0.980169821161)	26.7690435183, 60.2113723572, 8.06340461641

#1: Protein	Capsid protein Mass: 24639.279 Da / Num. of mol.: 3 / 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 Mass: 12603.141 Da / Num. of mol.: 3 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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Experiment

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

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Sample preparation

Crystal	Density Matthews: 4.88 Å³/Da / Density % sol: 74.79 %
Crystal grow	Temperature: 295 K / Method: microbatch Details: 0.1 M Bis-Tris propane:HCl, pH 7.0, 1.4 M sodium malonate, pH 7.0

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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: 1.0711 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: 1.0711 Å / Relative weight: 1

Reflection

Resolution: 3.45→50 Å / Num. obs: 39258 / % possible obs: 96.2 % / Redundancy: 2.8 % / 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	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
PHASER		phasing

Refinement

Method to determine structure:

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

5o2u

3h47

Resolution: 3.19→49.19 Å / SU ML: 0.5147 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 30.1749
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2578	1600	4.88 %
R_work	0.2278	31171	-
obs	0.2293	32771	91.41 %

Solvent computation

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

Displacement parameters

B_iso mean: 155.18 Å²

Refinement step

Cycle: LAST / Resolution: 3.19→49.19 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7529	0	0	0	7529

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0086	7776
X-RAY DIFFRACTION	f_angle_d	1.5994	10567
X-RAY DIFFRACTION	f_chiral_restr	0.1305	1186
X-RAY DIFFRACTION	f_plane_restr	0.0083	1382
X-RAY DIFFRACTION	f_dihedral_angle_d	5.5613	1078

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	1.47970436681
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.90300035639
ens_2	d_2	D	X-RAY DIFFRACTION	Torsion NCS	0.798517021507
ens_2	d_3	D	X-RAY DIFFRACTION	Torsion NCS	1.11629184434

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 (%)
3.19-3.3	0.4136	135	0.3764	2768	X-RAY DIFFRACTION	90.78
3.3-3.41	0.4194	137	0.3315	2884	X-RAY DIFFRACTION	93.27
3.41-3.55	0.3277	148	0.3084	2833	X-RAY DIFFRACTION	93.19
3.55-3.71	0.3506	147	0.2897	2861	X-RAY DIFFRACTION	92.78
3.71-3.91	0.2758	161	0.2587	2815	X-RAY DIFFRACTION	92.59
3.91-4.15	0.2638	130	0.22	2841	X-RAY DIFFRACTION	91.56
4.15-4.47	0.2342	133	0.2032	2833	X-RAY DIFFRACTION	91.71
4.47-4.92	0.213	143	0.1844	2829	X-RAY DIFFRACTION	91.39
4.92-5.63	0.2281	150	0.2121	2823	X-RAY DIFFRACTION	90.39
5.63-7.09	0.286	149	0.2465	2831	X-RAY DIFFRACTION	90.28
7.09-49.19	0.2181	167	0.1892	2853	X-RAY DIFFRACTION	87.89

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	2.95495649417	-2.3605269165	-1.28062839311	4.55526848972	-1.66618492885	4.7569780792	0.177429147171	-0.329043156294	-0.186603941745	0.378375878037	-0.328273638252	0.488423169104	0.428216080142	0.199974876232	0.209970166952	0.919092551868	-0.106822803797	0.158752497798	0.853418879255	-0.0908130248345	0.672847870643	43.2341372905	-6.29676263781	26.2562653712
2	1.16492136919	-0.36754347763	0.501131760944	5.46446073749	0.194419065489	1.9334965623	0.163281393671	-0.208411019737	-0.191874684022	-0.723885693133	-0.441742423061	0.792023877661	0.584581844311	-0.398412421221	0.387165146904	0.910145285885	0.125058710299	0.00863205374912	0.946136768711	-0.170115165042	0.867890995874	35.0476627191	-3.92759916831	23.497185768
3	4.89157452653	-1.59829139418	-4.23932101046	8.81437512987	0.272766908358	3.74196727638	0.58358288721	0.325817834032	0.221523973322	0.029741700487	-0.442034297257	0.255184323089	-0.817428097769	-0.115297499212	-0.0868354276223	1.18056352799	0.176481567728	0.185558113673	1.14918262512	-0.229107018984	0.914834230944	32.917254992	21.6608422662	42.607580987
4	4.65633464224	0.303439568594	-0.149385862878	3.12690550141	-1.8355998197	4.23393327713	0.16472101648	0.379102715954	-0.214490571766	-0.0682013234906	-0.198134949898	0.0731262800666	-0.035757615163	0.3871114193	0.175089260925	0.812331656432	0.146601811994	0.0922666796582	1.00937518156	0.102769784985	0.543490669749	60.0118715367	-24.3200962055	23.4219210157
5	2.947202184	-0.545208469406	-1.69814734785	3.68419164116	0.457754010766	7.44733515712	-0.0559530731818	1.87794153225	-0.637302366196	0.0602083231187	-0.673692170925	0.476848322467	0.361827330543	-0.169143755865	0.150442646175	0.650571528569	0.0836187892531	0.0545240507957	1.5499045288	-0.0582538372075	0.665976312482	56.3873967313	-26.5428229334	18.4442402328
6	4.24397337162	-1.07483530841	1.04423740388	2.33911293373	-2.04316036297	1.9000707429	-0.100651113409	-1.96491335187	-0.372779879331	3.06737874624	0.182079210707	1.31387184235	-0.897063311758	0.455134656426	-0.295607885332	2.02032952477	-0.295037080071	0.667604223187	1.68290259206	0.0820549484114	1.37743485951	37.8531490936	-18.8777896636	48.2112312841
7	9.1269967722	-0.651890498178	-0.49733717414	6.19354603305	0.42870905138	0.166531438351	1.2195986422	0.31756330741	0.32322176241	-1.33355666427	-0.66187451475	0.565960888127	0.141110909403	-0.341864118026	-0.0662372674256	1.27851808045	-0.275746370981	0.165694663926	1.29735284055	-0.0197096113363	1.05927235968	37.453354164	-22.8951776026	36.4956363341
8	5.10915174033	-2.93395563842	-3.9182755769	4.56964376385	3.08820479111	3.24342900239	0.117300138798	-1.9672419266	-1.20471112883	1.44153909587	-0.380934585754	2.97253715646	-0.605203362231	-2.12508023637	-0.308521290072	1.70566811571	-0.16637050325	1.04190799278	2.41756008914	-0.304255746374	2.55833631477	25.0590137382	-18.6667608468	48.7489542578
9	6.28269647022	-1.95714535462	-0.716921425314	7.7221809532	0.0395051400904	4.87824874871	0.435964818551	-0.0805640002434	0.506446660935	0.47704380521	-0.32575842469	1.80587254706	0.786935430321	-0.0878298482896	-0.375641348957	2.10129371203	-0.253788695331	0.694897423756	1.78078165101	0.0722554369005	2.31075639003	25.5708942307	-10.453385467	43.4981881696
10	3.04702210127	1.05533299472	-0.227684591266	1.99574060857	-0.556899657054	2.86762525272	-0.372509794942	0.0686901700642	-0.420579930904	0.239179768789	0.0194905985706	-0.26165293722	-0.144348124071	0.0686881813231	0.205944764402	0.857390897632	-0.0579229025807	-0.0303313514759	0.929077676017	0.151108445573	0.641443120337	81.2774821099	-19.6547330884	25.4353263838
11	8.21209765277	1.78624655087	-1.18500898077	3.76936375368	-1.32488289203	2.56962235611	-0.16675335936	-0.525804355037	-0.82624290982	0.458219352537	-0.184047604392	0.0118711576344	0.563408570049	0.135269786427	0.448219423637	1.18641261288	-0.0471453534073	0.147529119138	0.941949009086	0.329143869727	1.03272118201	62.1948456495	-38.9144792253	43.0058810144
12	5.42651597668	2.18208715934	-0.934285746661	5.26800983539	0.532453302166	2.88795030035	0.000740268352079	-0.477142046133	-0.549219498973	-0.0957588432489	0.070025026772	-0.498725019788	0.447527056946	-0.471534137857	0.064389807204	1.52191193812	-0.251368271404	0.511670690407	1.18529506075	0.387625523126	1.25843357313	37.3153675335	-50.5761222576	50.6680975807
13	3.13784991113	3.09867801497	-1.36549273477	4.40195745642	0.026921226505	1.9290449939	-1.20039246433	0.0130780010226	-1.56865801752	0.160307337632	0.43646346361	-1.43918981248	1.13326932712	-0.0658617168571	0.147404940048	1.70669057305	0.0420588361413	0.630897218515	1.1932379595	0.268216113474	1.77646480836	48.694645497	-54.5006664514	46.9395157009
14	5.07352008791	1.67379520219	-0.606608977527	4.07273355478	0.595079179766	3.57797961002	-0.536556669437	1.8832606206	0.140977542274	-0.0910220391584	1.08123119607	-0.142689751918	0.400114185081	-1.37682670486	0.149329050301	1.63549390082	-0.297724044317	0.311362150901	1.52244454839	0.0552452946707	1.05509104678	40.0379274733	-49.8688500091	40.7489310851
15	2.29270916313	2.15221109708	0.918415092929	3.60179962758	0.203066236354	3.18702000691	0.0537773768029	-0.735171983584	-0.865078251087	0.0201819455942	-0.83759798165	0.487113296436	0.700925207808	-0.0268885692246	-0.883983972736	1.89902086376	-0.19980220291	0.616382923509	0.750437918555	0.302434275844	1.29473121071	44.9000323467	-54.1224271238	49.6860014854
16	3.13159173728	2.81296637196	-0.0824912360789	4.93125014101	1.28707778634	0.785876038242	-0.157545383808	0.480341522345	-1.39467161076	-1.22715301795	0.717985253406	-0.805998429331	0.713527273006	-0.462034692083	0.56645125879	2.51549513774	-0.755289043148	0.35763496396	0.782569384065	0.325580200093	2.40195417447	37.8386247401	-68.1419724672	48.1291492496
17	4.96215361077	-2.47012197154	-1.31935702254	1.92300722843	-0.031282937379	1.04507949744	-0.0812598333184	-0.343303367208	0.563762762011	0.494228425037	0.120863489184	0.30079971945	-1.6122894385	-1.61912066306	0.386760233084	3.15942730177	0.356124233831	1.52112596014	2.29769853794	-1.039148976	2.84537466619	30.6351571617	47.1457946422	53.5183771049
18	6.81662212801	-2.56183729712	5.60261207947	9.1932657171	-4.97038523445	5.60355602403	-0.0356225939417	-0.751604134891	-0.054777937449	0.296926350391	0.466191135733	1.29127390959	-0.411728753552	0.0129891926639	-0.739141738579	2.79637931104	1.00287790409	0.903921709647	3.41813575741	0.367767401381	3.12084693998	16.1901018631	56.8989501613	37.2563473382
19	0.380986175822	0.720717798443	0.282433474426	1.89504032677	0.474265466059	0.200445029929	-0.629178199793	0.205906277651	0.639079809651	0.680378404036	0.0597247263848	1.00561022189	-1.40651128229	-1.29625453302	-0.395235447067	2.74550335985	0.774992835345	0.379053794303	1.8858609627	-0.0890973077975	1.94884142613	27.6452830361	52.6841622235	42.3040742268
20	2.38839414891	0.152679112015	-0.249946898285	2.89007391867	0.13461361834	0.764059332797	0.34327537282	-0.813398673303	0.759108070123	0.101205971791	-0.0883695549662	-0.0800299544926	-1.62513176499	0.0872655972226	-0.573101289617	1.85933008097	0.257567238409	1.59428029711	1.33403432173	-1.06937676343	1.95517544706	31.8625405257	42.1634388963	46.03208126
21	1.0763899308	-0.164022523041	1.69056187198	5.04193882453	-2.57010004417	3.69185827197	0.388810585704	-0.964738940059	1.73183763256	0.00287303259155	0.858647384363	0.376638320139	-1.2333015717	-0.980124659598	-0.408763673541	2.02508929018	0.949912054175	0.821627307916	1.00681187311	-0.100798259132	1.62048131923	20.5754818634	38.750010237	41.3085295526
22	1.03208434496	0.673027794418	1.02114338543	6.0842475337	-1.52035762394	2.04232642629	0.725697759411	0.0714028093907	0.701810580881	-0.304405977682	-0.0141181916668	-0.396583716967	-1.11522291695	0.763132222147	-0.0167294868395	2.14758002064	0.336157075813	0.899606302976	1.4119760962	0.124993607179	1.68083613447	30.4493456635	45.6935008892	36.4107775081
23	3.18340809888	-1.23170959382	3.30882111972	8.41179537156	-0.474481304506	3.51542828803	-0.027876565995	-1.32351786714	-0.303274715999	0.593190139615	0.52639261925	2.04200376496	-0.362569693514	-0.668547257378	-0.88108926629	2.59473091364	0.783126334906	0.239043719975	3.23272779101	0.695592189059	1.97629900133	14.7221284964	48.5807916278	33.2730860354
24	0.744471565313	1.5605422915	-1.28740247902	4.64277861736	-0.9640044627	4.32970401361	1.01529797596	-0.282425816384	2.06224208567	0.883518970705	0.44318693976	1.05216908748	-2.20123979566	-0.686514989094	-0.223761004137	2.44627137974	0.599839609857	1.05056831519	1.50244188782	-0.386327442683	1.89236219817	27.7513844666	40.3463065717	49.2343247233
25	0.101314221185	0.45556523748	0.0290697368439	2.17050958041	0.155123879645	0.0144398871257	-1.53077624745	-0.914531457402	-0.925387605003	0.7097568921	1.1969693979	0.140615569656	-0.191636291266	-0.0751673555442	-0.803955186286	2.56332105948	0.612157588368	0.648703485445	2.81530529224	-0.346380795507	2.12949219076	14.4757587244	51.9986993301	42.8331860457
26	4.91840129894	-4.97019100843	0.233402909542	7.68628348943	-1.41016108186	1.71668784128	0.159490271803	-1.39284536976	-0.809115669943	-0.747123468464	-0.132502759728	1.47237798997	-0.0567379890053	-1.05752104049	-0.448037793748	2.36825714882	0.34304868243	0.846815368889	2.72641186684	-0.669931016393	3.5920479601	7.67030714485	-7.01323544064	55.4327084915
27	0.0325471721351	-0.0313916990035	0.116422969118	0.0446772799183	-0.140816330322	0.339971332973	0.532540390788	-0.955622461341	-0.491789292725	-2.18021159394	0.744060195339	-0.0128319607317	0.905710572839	-1.23227332339	-0.574128520921	2.45702443024	0.496564836803	0.109250851397	3.53889858237	0.491993547403	2.36179960722	-3.06390949881	-9.6726960257	41.9625983892
28	0.439740727345	-0.493011040998	-0.35578037111	1.01737576282	0.52758208584	0.318511558809	-0.280397146883	-0.279137559263	0.535935353317	0.121743120718	-0.0976119468056	-0.0982596125232	-0.805674865026	-0.991579237912	0.0363373500083	1.92427364011	-0.112770778113	1.0651641011	1.94415706608	-1.21627721838	5.94597601579	15.7435519078	-0.813294797668	51.1964237566
29	2.56138756543	-0.457519133673	2.11409127119	0.0825121022207	-0.381721221241	1.72884487678	-0.223758622206	0.145597638126	0.387901227123	0.139170529715	-0.908783565001	1.09528228358	0.54141225237	-3.01713019144	-1.00342308186	1.9282857701	-0.374592208884	1.20261980463	2.6230425154	-0.448095655257	2.79071776028	9.57651218133	-17.3423063061	43.1784213154
30	2.31616003968	-1.77731691518	0.450755807511	2.17209968992	-1.25634321735	2.95684910897	1.60022614308	-0.35480844359	-0.346216602159	0.234383472429	-0.607273660931	1.69711588644	-0.699445796831	0.639808863253	-0.27990582655	1.94451394478	-0.0277026203653	-0.561644366065	1.52891686206	0.304696223973	3.97639189913	12.2858446146	-10.9694841386	34.1109819633
31	5.05230342397	-0.0718295884842	3.03327841538	1.24791694743	-0.0450408907625	1.856103296	0.380522882842	-0.660359996958	0.674179709612	-0.30206749154	-0.144432990656	0.311076375021	0.0938019104148	-0.571429619129	0.0887943663169	1.54955654807	-0.0542980672414	1.02776322582	3.08729179757	-0.637534429289	4.47317634226	7.68397335642	-1.20293820851	41.7466460993
32	2.13389264956	-2.55912484642	0.522496056173	3.25668229434	-0.664533428832	0.285707989654	0.956918837112	-0.680135484979	0.391571533555	0.109579945549	0.508504223914	0.0524259063711	0.705279656349	-0.38020931016	-0.793588409058	3.01277191768	0.264232522179	0.3470890402	3.29170778451	-0.875159262298	3.05648776308	2.9222320142	-6.82647638362	39.8031799058
33	0.0872067304231	-0.0873099636682	-0.138028940049	0.0895088934695	0.141348730767	0.216415241851	0.415906328233	-2.01707638997	0.514214325962	1.3268415558	0.294476866265	0.86020086399	-1.39312060964	-0.931124641255	-0.931726495628	1.66524229599	-0.20766688106	0.368571585637	3.12139950535	-0.267823231849	3.19008323948	-2.11237633734	-19.2395926137	35.1363118657
34	0.746620653728	-0.788870244026	-0.567175635527	1.49836872818	0.0161380946167	0.933707664311	-0.0402031908883	0.135055792149	-0.21251392396	0.0801544585354	0.54458744044	0.510224371049	-0.143571410182	-1.53218033816	-0.0921207750985	1.7497036877	-0.348804152872	1.60413506967	3.88049723381	-0.414695832308	5.77497372998	6.79846094006	-14.5058173074	47.4777999145
35	1.12503408546	-1.89053161745	-0.249102892065	5.21361695974	-2.8314172483	5.25088471117	-0.191362104791	-1.06748804971	-0.0648968413403	0.7000899322	0.364270141905	0.785648934961	-0.814547383716	-2.25617617248	-0.333287701834	1.32501942308	-0.123853130725	0.737526988376	3.02763814043	-0.807695598577	3.28798453095	14.3355134055	-11.2568277039	53.952718102
36	0.11613447155	0.0565371591846	0.048598571519	0.307955852468	0.102119364488	0.0361357482365	0.573072291914	-2.15470313208	0.493682778299	0.200072274026	0.453093310677	-0.508324395553	-0.315938489657	-0.264295194182	-0.508378884961	1.76275060429	-0.599572874558	0.0149680065384	3.99762793009	-1.63747286719	5.44082971069	-5.52789168518	-17.730961628	42.4753155606

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 'A' and (resid 1 through 83 )	A	A	1 - 83	1 - 80
2	2	chain 'A' and (resid 84 through 160 )	A	A	84 - 160	81 - 151
3	3	chain 'A' and (resid 161 through 223 )	A	A	161 - 223	152 - 214
4	4	chain 'B' and (resid 1 through 110 )	B	B	1 - 110	1 - 101
5	5	chain 'B' and (resid 111 through 144 )	B	B	111 - 144	102 - 135
6	6	chain 'B' and (resid 145 through 167 )	B	B	145 - 167	136 - 158
7	7	chain 'B' and (resid 168 through 187 )	B	B	168 - 187	159 - 178
8	8	chain 'B' and (resid 188 through 205 )	B	B	188 - 205	179 - 196
9	9	chain 'B' and (resid 206 through 223 )	B	B	206 - 223	197 - 214
10	10	chain 'C' and (resid 1 through 167 )	C	C	1 - 167	1 - 164
11	11	chain 'C' and (resid 168 through 222 )	C	C	168 - 222	165 - 219
12	12	chain 'D' and (resid 1 through 32 )	D	D	1 - 32	1 - 32
13	13	chain 'D' and (resid 33 through 52 )	D	D	33 - 52	33 - 52
14	14	chain 'D' and (resid 53 through 82A)	D	D	53 - 82	53 - 83
15	15	chain 'D' and (resid 82B through 106 )	D	D	82 - 106	84 - 107
16	16	chain 'D' and (resid 107 through 115 )	D	D	107 - 115	108 - 116
17	17	chain 'E' and (resid 1 through 7 )	E	E	1 - 7	1 - 7
18	18	chain 'E' and (resid 8 through 16 )	E	E	8 - 16	8 - 16
19	19	chain 'E' and (resid 17 through 24 )	E	E	17 - 24	17 - 24
20	20	chain 'E' and (resid 25 through 39 )	E	E	25 - 39	25 - 39
21	21	chain 'E' and (resid 40 through 52 )	E	E	40 - 52	40 - 52
22	22	chain 'E' and (resid 53 through 82A)	E	E	53 - 82	53 - 83
23	23	chain 'E' and (resid 82B through 87 )	E	E	82 - 87	84 - 90
24	24	chain 'E' and (resid 88 through 103 )	E	E	88 - 103	91 - 104
25	25	chain 'E' and (resid 104 through 115 )	E	E	104 - 115	105 - 116
26	26	chain 'F' and (resid 1 through 7 )	F	F	1 - 7	1 - 7
27	27	chain 'F' and (resid 8 through 24 )	F	F	8 - 24	8 - 24
28	28	chain 'F' and (resid 25 through 32 )	F	F	25 - 32	25 - 32
29	29	chain 'F' and (resid 33 through 52 )	F	F	33 - 52	33 - 52
30	30	chain 'F' and (resid 53 through 66 )	F	F	53 - 66	53 - 66
31	31	chain 'F' and (resid 67 through 76 )	F	F	67 - 76	67 - 76
32	32	chain 'F' and (resid 77 through 82A)	F	F	77 - 82	77 - 83
33	33	chain 'F' and (resid 82B through 87 )	F	F	82 - 87	84 - 90
34	34	chain 'F' and (resid 88 through 94 )	F	F	88 - 94	91 - 97
35	35	chain 'F' and (resid 95 through 106 )	F	F	95 - 106	98 - 106
36	36	chain 'F' and (resid 107 through 113 )	F	F	107 - 113	107 - 113

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