PDB-7rlv: Antibody 2F2 in complex with P. vivax CSP peptide GDRADGQPAGDRADGQPA

ID or keywords:

Entry

Database: PDB / ID: 7rlv

Title

Antibody 2F2 in complex with P. vivax CSP peptide GDRADGQPAGDRADGQPA

Components

2F2 Fab heavy chain
2F2 Fab light chain
peptide from Circumsporozoite protein variant VK210

Keywords

ANTIMICROBIAL PROTEIN / antibody / malaria / Plasmodium vivax / circumsporozoite protein

Function / homology

Function and homology information

side of membrane / cell surface / plasma membrane / cytoplasm
Similarity search - Function

Biological species

Mus musculus (house mouse)

Plasmodium vivax (malaria parasite P. vivax)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.2 Å

Authors

Kucharska, I. / Julien, J.P.

Funding support

Canada, 4items

Organization	Grant number	Country
Other government	Ontario Early Researcher Awards program	Canada
Other government	Canada Foundation for Innovation	Canada
Other government	Ontario Research Fund	Canada
Other government	Canada Research Chairs	Canada

Citation

Journal: Elife / Year: 2022
Title: Structural basis of Plasmodium vivax inhibition by antibodies binding to the circumsporozoite protein repeats.
Authors: Kucharska, I. / Hossain, L. / Ivanochko, D. / Yang, Q. / Rubinstein, J.L. / Pomes, R. / Julien, J.P.

History

Deposition	Jul 26, 2021	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 26, 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

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7rlv.cif.gz	633.7 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rl/7rlv ftp://data.pdbj.org/pub/pdb/validation_reports/rl/7rlv	HTTPS FTP

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Related structure data

Related structure data	7rlwC 7rlxC 7rlyC 7rlzC 7rm0C 7rm1C 7rm3C 1xiwS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7rly-1 3ijy-1 4x80-d 2r1x-d 5a16-1 2g5b-1 6idg-d 7rlv-3 2r1w-d 4hs8-d 6al4-2 3ijh-1 5v6m-d 6bi2-2 5mp3-1 3g5v-d 3v0w-d 3ojd-d 5az2-d 5xhf-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1)

Deposited unit

B: 2F2 Fab light chain

P: peptide from Circumsporozoite protein variant VK210

A: 2F2 Fab heavy chain

D: 2F2 Fab light chain

R: peptide from Circumsporozoite protein variant VK210

C: 2F2 Fab heavy chain

F: 2F2 Fab light chain

Q: peptide from Circumsporozoite protein variant VK210

E: 2F2 Fab heavy chain

hetero molecules

151 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: 2F2 Fab light chain

P: peptide from Circumsporozoite protein variant VK210

A: 2F2 Fab heavy chain

defined by author
50.1 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: 2F2 Fab light chain

R: peptide from Circumsporozoite protein variant VK210

C: 2F2 Fab heavy chain

hetero molecules

defined by author
50.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

F: 2F2 Fab light chain

Q: peptide from Circumsporozoite protein variant VK210

E: 2F2 Fab heavy chain

hetero molecules

defined by author
50.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	71.487, 81.425, 82.263
Angle α, β, γ (deg.)	94.588, 114.097, 111.599
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 3 through 84 or (resid 85...
d_2	ens_1	(chain "C" and (resid 3 through 98 or (resid 99...
d_3	ens_1	(chain "E" and (resid 3 through 84 or (resid 85...
d_1	ens_2	(chain "B" and (resid 1 through 113 or resid 115...
d_2	ens_2	(chain "D" and (resid 1 through 14 or (resid 15...
d_3	ens_2	(chain "F" and (resid 1 through 14 or (resid 15...
d_1	ens_3	chain "P"
d_2	ens_3	(chain "Q" and resid 2 through 13)
d_3	ens_3	chain "R"

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	GLN	TYR	C	1 - 175
d_1	2	ens_1	LEU	LEU	C	177
d_1	3	ens_1	SER	LEU	C	179 - 188
d_1	4	ens_1	THR	GLU	C	192 - 211
d_2	1	ens_1	GLN	PRO	F	1 - 132
d_2	2	ens_1	GLY	TYR	F	134 - 176
d_2	3	ens_1	LEU	LEU	F	178
d_2	4	ens_1	SER	GLU	F	180 - 209
d_3	1	ens_1	GLN	PRO	L	1 - 132
d_3	2	ens_1	GLY	TYR	L	140 - 182
d_3	3	ens_1	LEU	LEU	L	184
d_3	4	ens_1	SER	LEU	L	186 - 195
d_3	5	ens_1	THR	GLU	L	199 - 218
d_1	1	ens_2	ASP	PRO	A	1 - 118
d_1	2	ens_2	VAL	ARG	A	120 - 216
d_2	1	ens_2	ASP	PRO	D	1 - 118
d_2	2	ens_2	VAL	ARG	D	120 - 216
d_3	1	ens_2	ASP	PRO	I	1 - 118
d_3	2	ens_2	VAL	ARG	I	120 - 216
d_1	1	ens_3	ASP	ALA	B	1 - 12
d_2	1	ens_3	ASP	ALA	K	1 - 12
d_3	1	ens_3	ASP	ALA	E	1 - 12

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.452849828768, 0.783006417051, -0.426412925979), (-0.63478192484, 0.0526914160729, 0.770892679021), (0.626082215433, 0.619777835623, 0.473177021832)	9.64762959177, -52.5137849717, -0.784492889945
2	given	(-0.544812708341, -0.607535578616, 0.577996222778), (0.707366126587, 0.0372102381195, 0.705867240447), (-0.450346839432, 0.793420392286, 0.409477478402)	3.48935615697, -83.8432999971, 47.0742409415
3	given	(-0.461469808644, 0.776897081671, -0.428341616238), (-0.643335984702, 0.0394088076872, 0.764569000591), (0.610871857674, 0.628393085869, 0.481619874106)	9.78157542312, -52.3210242676, -0.831104815025
4	given	(-0.535553901872, -0.626211154448, 0.566605337281), (0.696889319135, 0.0512549136627, 0.715344819441), (-0.476998212853, 0.777966916951, 0.408950096056)	3.7703100829, -83.8061559353, 47.1550713883
5	given	(-0.554323614613, -0.597041533046, 0.579885107672), (0.720414879687, 0.0047285521076, 0.693527246704), (-0.41680658753, 0.802196390301, 0.427496456102)	4.00084091931, -83.6623440668, 46.1895097831
6	given	(-0.461905702633, 0.7759672457, -0.429555532469), (-0.606754974424, 0.0767922162507, 0.791170876951), (0.646909207607, 0.626081295938, 0.435351223715)	9.85960955879, -53.2642732234, -0.950095654384

#1: Antibody	2F2 Fab light chain Mass: 24284.227 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#2: Protein/peptide	peptide from Circumsporozoite protein variant VK210 / CS Mass: 1755.760 Da / Num. of mol.: 3 / Source method: obtained synthetically Source: (synth.) Plasmodium vivax (malaria parasite P. vivax) References: UniProt: P08677
#3: Antibody	2F2 Fab heavy chain Mass: 24046.723 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mus musculus (house mouse) / Production host: Homo sapiens (human)
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 433 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.6 Å³/Da / Density % sol: 52.75 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.2 M di-sodium tartrate and 20% (w/v) PEG 3350

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.033167 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 17, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.033167 Å / Relative weight: 1
Reflection	Resolution: 2.2→29.48 Å / Num. obs: 75088 / % possible obs: 97.5 % / Redundancy: 3.5 % / B_iso Wilson estimate: 39.06 Å² / CC_1/2: 0.965 / Net I/σ(I): 5.2
Reflection shell	Resolution: 2.2→2.25 Å / Redundancy: 3.1 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4440 / CC_1/2: 0.527 / % possible all: 97.1

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Processing

Software

Name	Version	Classification
PHENIX	1.19.2_4158	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1xiw

1xiw

Resolution: 2.2→29.48 Å / SU ML: 0.2775 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 22.1797
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2202	3731	5 %
R_work	0.1793	70941	-
obs	0.1814	74672	97.05 %

Solvent computation

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

Displacement parameters

B_iso mean: 45.68 Å²

Refinement step

Cycle: LAST / Resolution: 2.2→29.48 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10114	0	24	433	10571

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0069	10389
X-RAY DIFFRACTION	f_angle_d	0.8665	14123
X-RAY DIFFRACTION	f_chiral_restr	0.0544	1583
X-RAY DIFFRACTION	f_plane_restr	0.0059	1798
X-RAY DIFFRACTION	f_dihedral_angle_d	11.8584	3692

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	C	X-RAY DIFFRACTION	Torsion NCS	0.452720898029
ens_1	d_3	C	X-RAY DIFFRACTION	Torsion NCS	0.549441306633
ens_2	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.420505475008
ens_2	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.525328695667
ens_3	d_2	B	X-RAY DIFFRACTION	Torsion NCS	1.02036463947
ens_3	d_3	B	X-RAY DIFFRACTION	Torsion NCS	0.483947548139

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 (%)
2.2-2.23	0.2906	140	0.235	2698	X-RAY DIFFRACTION	96.83
2.23-2.26	0.2871	138	0.2357	2580	X-RAY DIFFRACTION	97.07
2.26-2.29	0.3012	129	0.2285	2650	X-RAY DIFFRACTION	96.93
2.29-2.32	0.289	132	0.2301	2606	X-RAY DIFFRACTION	96.58
2.32-2.36	0.2582	140	0.2269	2599	X-RAY DIFFRACTION	96.99
2.36-2.39	0.2505	153	0.2134	2666	X-RAY DIFFRACTION	97.21
2.39-2.43	0.2975	124	0.2174	2591	X-RAY DIFFRACTION	97.35
2.43-2.47	0.2939	146	0.2154	2696	X-RAY DIFFRACTION	97.56
2.47-2.52	0.2547	138	0.2072	2581	X-RAY DIFFRACTION	97.21
2.52-2.57	0.2608	144	0.2089	2635	X-RAY DIFFRACTION	97.03
2.57-2.62	0.2775	138	0.2068	2634	X-RAY DIFFRACTION	96.79
2.62-2.68	0.2534	141	0.2118	2571	X-RAY DIFFRACTION	96.27
2.68-2.74	0.2694	132	0.2204	2627	X-RAY DIFFRACTION	96.43
2.74-2.81	0.2641	132	0.1877	2625	X-RAY DIFFRACTION	96.47
2.81-2.88	0.2347	141	0.1989	2582	X-RAY DIFFRACTION	95.88
2.88-2.97	0.2487	139	0.1942	2588	X-RAY DIFFRACTION	95.79
2.97-3.06	0.2331	133	0.1926	2584	X-RAY DIFFRACTION	96.28
3.06-3.17	0.2368	130	0.1988	2660	X-RAY DIFFRACTION	97.28
3.17-3.3	0.2455	145	0.2006	2644	X-RAY DIFFRACTION	97.79
3.3-3.45	0.2355	140	0.1922	2642	X-RAY DIFFRACTION	97.58
3.45-3.63	0.1972	142	0.1742	2622	X-RAY DIFFRACTION	97.32
3.63-3.86	0.1832	135	0.1665	2634	X-RAY DIFFRACTION	97.26
3.86-4.15	0.1986	141	0.1601	2636	X-RAY DIFFRACTION	97.3
4.15-4.57	0.1748	140	0.13	2668	X-RAY DIFFRACTION	97.87
4.57-5.23	0.1884	134	0.1299	2656	X-RAY DIFFRACTION	98.41
5.23-6.58	0.1752	141	0.1651	2634	X-RAY DIFFRACTION	97.61
6.58-29.48	0.1933	143	0.1691	2632	X-RAY DIFFRACTION	97.4

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	1.26586323651	-0.161159128263	-0.0845096011854	0.423130239022	-0.815119833856	2.12019378249	-0.30355041519	0.584441879799	-0.23665911365	-0.591622851578	0.414224384414	0.494690544219	0.288782748196	-0.163335533774	-0.106399697097	0.88062590499	-0.29127424413	-0.231495766244	0.631733659383	-0.0416238475426	0.41164311624	3.02264389893	-2.1730823933	12.0520204571
2	0.671519480454	0.614766801836	-0.440715952933	2.01271015492	-0.917023213824	0.70222746501	-0.14501926709	0.150453847296	0.086578014144	-0.324547209151	0.111204148946	0.0842762327671	0.222336089241	-0.0583584507551	0.0383594692946	0.451275746514	-0.0434642261443	-0.109439767502	0.370543406358	-0.0811235537896	0.351276742135	5.8592607118	-5.30050546183	31.334616365
3	2.47786056738	0.517269060792	-0.214778972766	5.13820572879	1.64722413367	8.94632501689	-0.102800366877	-0.0180270615125	-0.181797875151	0.168722357771	-0.0076697048914	0.267425221676	0.0168053812282	-0.0834449167342	0.115490505741	0.326601045161	-0.0290009044934	-0.0304335498572	0.233659051116	-0.0728949455473	0.343294758221	1.99714647584	-10.1736184438	46.7801111318
4	4.13069075884	1.85089564282	2.019301397	5.18320521348	3.03213503223	6.70045257159	0.294899493818	-0.576834184493	-0.248720084691	1.21932026863	-0.268401929414	-0.176920261714	0.677182246551	-0.184519371252	-0.0483151300237	0.613640257352	-0.0685300951577	0.00689280580808	0.334987948956	-0.052450873264	0.305644786847	3.29624655749	-11.9678121654	58.2770135299
5	8.00396353858	2.68746065184	3.04606307761	2.3230966508	-0.0494626755256	4.11094772232	-0.834800798941	1.09225802957	0.134590686755	-0.785337557438	0.309297642006	0.0627534127168	-0.0743112523796	0.308455990949	0.111767687727	0.897000909035	-0.340539897575	-0.126406953761	0.699460208089	-0.0129638384519	0.136836159866	20.8911883858	9.66180272954	4.14595744616
6	6.09318513384	2.44995769043	-2.53789492276	3.68731302315	2.90795603036	6.76614734236	-0.3182885789	1.0377865747	0.928013970886	-0.454997884753	0.575785135134	-0.399945515883	-2.44234596137	-0.424124548439	-0.0616502870866	0.986683085134	-0.188521532743	-0.170190123882	0.77256625801	0.102553001832	0.45889770431	10.6463792155	16.8800672018	6.25067722077
7	4.25585120011	-0.10144284291	-1.85721437476	2.36629190737	0.817369901623	5.19884284706	-0.322442603689	0.368083906723	0.0136424896413	-0.182616620952	0.275773168149	0.0335263434609	0.330482746079	0.0140693168799	0.100491452206	0.431371899418	-0.0760442516883	-0.049977016454	0.261807321453	-0.0464811238092	0.293691610228	19.4005671798	10.5971238631	23.6707634429
8	2.26562554751	0.341608740829	-0.507121876805	0.859171894048	-1.01071738637	1.12901696456	-0.116486318902	0.51773485338	0.0803633492116	-0.432610310678	0.193415484147	0.105428823659	-0.0182012682875	-0.0594500989024	-0.0490531162351	0.532259071885	-0.0831323292722	-0.0798586104127	0.372627104411	-0.0511603944244	0.318601399276	17.2258600593	12.9403128484	21.0002645127
9	2.46795233501	0.823197716155	-1.3392959628	7.95828670914	-0.372396241799	2.07202147522	-0.02366735893	-0.242204368115	-0.51782737455	0.25423513333	-0.166049963223	-0.934495815743	0.174886117208	0.261660347496	0.177961154788	0.359110465165	0.0163144043649	-0.103591817954	0.267035101243	-0.0387598861496	0.469288798186	18.5147300456	-6.3295459568	46.1433890499
10	3.57492909976	-1.51060357856	0.216992715537	3.88073985343	-0.100006607842	3.45717961268	0.0128755194349	0.269247614071	0.078411476535	-0.286831739459	-0.0245017107032	-0.0624508133695	0.0536931260099	0.261904843169	0.0112612659311	0.395082917317	0.00995840520939	0.0133083483776	0.330574202998	-0.0287813252592	0.21933472675	1.29952018089	-45.0797300244	5.30394990014
11	3.55442907763	-2.55973804004	1.05405450613	2.23988682109	-0.247216672425	1.6933034597	0.226689452367	0.554953861766	-0.2340193234	-0.356350466557	-0.257701291519	0.0986341592945	0.0351636730423	0.23113248389	0.0290168932581	0.360768584183	-0.0122447147496	0.00382640767176	0.276260627904	-0.0179240262638	0.237210325697	-3.93446131081	-38.3927497679	8.07616957252
12	2.6470068636	-1.11484398264	0.333121368035	3.52458311588	1.021978944	6.01651516188	-0.227005764457	-0.192406924649	0.282822766185	0.0769387848794	0.0362027864784	0.310325881399	-0.824658829652	-0.540131776903	0.0964263130941	0.442760290225	0.0500481295849	-0.0469155246886	0.374723098173	-0.0730784025907	0.286024585517	-22.8776399843	-14.987462199	20.4850865921
13	5.03691314389	-1.4600812418	-0.692414916071	5.50188780025	-5.42476384913	6.31904136151	0.118480718547	-0.00191984688492	-1.10608660243	-0.641311945898	-0.130177441241	0.831165835471	0.770733157157	0.197172928161	0.0208003399135	0.703811862906	0.0813515694225	-0.121989502595	0.300344893799	-0.0454167286055	0.69905604864	5.87656492166	-61.9576736732	20.3749793758
14	4.05560430442	-3.41210720035	3.68773290766	2.94828343009	-3.19310048279	3.47396560991	0.144457277501	-0.831446857888	-0.108109503021	0.646344505795	-0.0515349556702	-2.28120166655	1.03478998002	1.63332206337	-0.134451509457	0.590696486386	0.0944091174983	-0.0153848710724	0.661432972112	0.00851841679479	0.786469578126	15.4170022557	-53.4435242329	19.272658748
15	1.58252087211	-1.0306052595	-0.386790068772	3.21397097558	-0.136006084605	1.17371176106	-0.0263430145119	-0.167356080486	-0.00260454994478	0.0324380064801	-0.0480855764958	0.131930448348	0.162715417384	0.174252585209	0.0575557136992	0.392232956871	-0.0338984824799	-0.0859821450767	0.289462717688	-0.0350774892928	0.246335063907	-1.32805714623	-47.6420515575	30.4075668802
16	6.22451165664	3.02435771147	-2.05416508098	4.64421803943	1.22448315	7.51385454892	0.136696770734	0.207680016802	0.54692637111	0.971526993462	0.049952295897	-0.531920701165	-0.904347453747	0.343923566731	-0.0553059295064	0.391113985962	-0.0783114663985	-0.0492719453704	0.325361142679	-0.0324327579478	0.250298343913	5.34684252791	-42.9727127072	21.9491996339
17	1.21982319944	-0.0565628000316	-0.587713482868	1.84289038325	0.102150704214	2.3216382495	0.0721185870595	-0.10368554973	-0.108985828015	-0.0543912383673	-0.129604323874	-0.167792523441	0.210962424885	0.139324977379	0.0759954896929	0.374642065603	-0.0343669389501	-0.101784550582	0.284266746776	-0.018350697386	0.285689539212	2.34835202634	-46.5516778793	28.3791179282
18	3.55527077653	-1.43843929217	2.84824856353	3.15423898676	-0.916749696845	4.64979904641	0.10355020462	-0.446103540749	-0.460432712241	0.263191086446	0.325482632386	0.411814268578	0.160640823989	-0.8910341656	-0.363641444547	0.36765250627	-0.0679937533941	0.0263664857552	0.442146041667	0.0379091432193	0.306281915767	-22.3832580692	-29.0123385663	28.7544315438
19	3.8676261365	0.119783548157	-0.178365844295	1.19186242505	0.0675456277652	1.37337648787	0.105758000345	-0.0230551353113	-0.613318347575	0.063902812791	-0.0624676860118	0.0663723605852	0.173158835247	0.0836138607521	-0.0370504414973	0.335128488996	0.0106328500758	-0.0502062053639	0.229058502756	-0.0515313081347	0.553885998328	10.645330393	-73.080241176	48.8405871761
20	7.889680524	1.68914725582	-1.15484162166	0.380953023483	-0.0826740092311	0.149220184518	-0.0196492475568	-0.15264313629	-0.67488841379	-0.00145669671746	0.0288295164287	-0.0833428597067	0.111672183273	0.0669353448417	0.0204248857424	0.335920638068	0.0236305361816	-0.0427820258866	0.231254328712	-0.0275835617347	0.465892925942	16.9159949738	-67.1415951334	50.8296282505
21	4.34426636049	-1.2114909191	-0.730224738104	4.38339886156	0.69449116194	3.11503613402	0.0794693190679	-0.720120700162	0.898838712546	0.268953531966	0.149558946769	-0.510053869683	-0.141776407391	0.296677061331	-0.0720211550191	0.320446217294	-0.0262994286351	-0.0288128542528	0.349771385396	-0.256928816642	0.48025547148	37.8623335548	-44.0260301754	58.6701752215
22	1.15425023922	0.156626239551	0.630925740368	1.40959214014	-2.32884251445	4.57107205652	-0.205833822357	0.314746676092	-0.271663790745	-0.399833422325	-0.452261574577	0.442999437707	-0.094070639505	0.0906784451749	-1.47934950924	0.461584993841	0.0121377850497	-0.244914659632	0.261920245951	-0.205544873377	0.65114745732	-10.8698714102	-65.7189459706	46.8236442285
23	7.75190217343	-2.90008310902	1.19429132292	4.08055945429	-1.99775070516	6.84946521774	-0.0392298695465	-1.09871540014	-1.64107632958	1.06725533855	-0.504705364881	2.1943710531	1.50520981622	-2.50323483378	0.22080689598	0.602903735962	-0.283238420235	0.069094959174	0.606347134366	0.0491979624349	0.887400055795	-8.71614214193	-72.1891971762	57.6456187788
24	2.95980946804	0.569898401779	1.21423546901	2.82170297964	0.509183077964	1.0246967745	-0.0294455214394	-0.238392158782	0.137449249768	0.0796979050863	-0.110909655317	0.192305836215	-0.0864713675256	0.0772387973857	0.153986505852	0.240704074673	-0.000101490343618	-0.00610487371713	0.258766227895	-0.0505196921669	0.187836512931	-1.48838756502	-51.7739275143	55.7425472994
25	0.262705462254	-1.12886993385	-0.768652398487	7.6585157314	-0.930316672584	7.45143718948	-0.229759649316	-1.4272729337	-0.180380814518	0.7006863743	0.222281535732	-0.685193671531	0.268388546887	0.446214063121	-0.0224076227177	0.376109033286	0.0571419350407	-0.0632465992716	0.356404596378	-0.109266225676	0.342515638779	2.79527295203	-62.0767060691	59.5782363886
26	3.08761827538	1.02407572605	0.89979753537	2.11987095745	0.584970033143	0.218486395073	-0.00672025427912	-0.299470168524	-0.122481904173	-0.0919511187063	-0.0640088779722	0.102592784413	-0.0518063349275	-0.0950135278742	0.0709326755489	0.284624573063	0.0257276431174	-0.0135108999722	0.284223352353	-0.0383255198655	0.221032638299	0.38675729101	-54.2425611848	57.9750930669
27	6.65686216782	1.62019413596	-0.354053446248	4.42921576387	0.134943881019	6.99457449393	0.239229599785	0.142038002287	0.971759897337	-0.293785855897	0.0439809593988	-1.15278542338	-0.295914099938	1.04100925869	-0.286724817762	0.332984485627	0.0702972100491	0.12188322549	0.385398313863	0.0605229054793	0.560760025617	32.4920047759	-38.4114807519	51.5175124882
28	5.10396605184	-0.487227849091	-3.03343500936	2.20739239288	0.575236867521	5.37319714601	0.251447358386	0.491678785378	0.870457136242	-0.2085759439	-0.0780655614608	-0.335778065682	-0.311218153872	-0.21282558782	-0.164164444968	0.335482559646	0.0474497430218	0.0226858588779	0.266636036448	0.0641930797049	0.368058980655	22.4552320321	-39.1205622181	52.0250288424

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	Beg PDB ins code
1	1	chain 'B' and (resid 1 through 75 )	B	A	1 - 75	1 - 80
2	2	chain 'B' and (resid 76 through 128 )	B	A	76 - 128	81 - 133
3	3	chain 'B' and (resid 129 through 174 )	B	A	129 - 174	134 - 179
4	4	chain 'B' and (resid 175 through 214 )	B	A	175 - 214	180 - 219
5	5	chain 'P' and (resid 2 through 7 )	P	B	2 - 7	1 - 6
6	6	chain 'P' and (resid 8 through 13 )	P	B	8 - 13	7 - 12
7	7	chain 'A' and (resid 3 through 44 )	A	C	3 - 44	1 - 42
8	8	chain 'A' and (resid 45 through 119 )	A	C	45 - 119	43 - 125
9	9	chain 'A' and (resid 120 through 214 )	A	C	120 - 214	126 - 213
10	10	chain 'D' and (resid 1 through 75 )	D	D	1 - 75	1 - 80
11	11	chain 'D' and (resid 76 through 113 )	D	D	76 - 113	81 - 118
12	12	chain 'D' and (resid 114 through 213 )	D	D	114 - 213	119 - 218
13	13	chain 'R' and (resid 2 through 7 )	R	E	2 - 7	1 - 6
14	14	chain 'R' and (resid 8 through 13 )	R	E	8 - 13	7 - 12
15	15	chain 'C' and (resid 3 through 39 )	C	F	3 - 39	1 - 37
16	16	chain 'C' and (resid 40 through 52 )	C	F	40 - 52	38 - 50
17	17	chain 'C' and (resid 52A through 119 )	C	F	52 - 119	51 - 125	A
18	18	chain 'C' and (resid 120 through 212 )	C	F	120 - 212	126 - 209
19	19	chain 'F' and (resid 1 through 75 )	F	I	1 - 75	1 - 80
20	20	chain 'F' and (resid 76 through 113 )	F	I	76 - 113	81 - 118
21	21	chain 'F' and (resid 114 through 211 )	F	I	114 - 211	119 - 216
22	22	chain 'Q' and (resid 2 through 7 )	Q	K	2 - 7	1 - 6
23	23	chain 'Q' and (resid 8 through 15 )	Q	K	8 - 15	7 - 14
24	24	chain 'E' and (resid 3 through 39 )	E	L	3 - 39	1 - 37
25	25	chain 'E' and (resid 40 through 52 )	E	L	40 - 52	38 - 50
26	26	chain 'E' and (resid 52A through 124 )	E	L	52 - 124	51 - 130	A
27	27	chain 'E' and (resid 125 through 145 )	E	L	125 - 145	131 - 151
28	28	chain 'E' and (resid 146 through 213 )	E	L	146 - 213	152 - 219

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