PDB-7rly: Antibody 2F2 in complex with P. vivax CSP peptide DRAAGQPAGDRADGQPA

ID or keywords:

Entry

Database: PDB / ID: 7rly

Title

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

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: 2.67 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
Revision 1.2	Oct 30, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	7rly.cif.gz	641.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	7rly_validation.pdf.gz	489.2 KB	Display	wwPDB validaton report
Full document	7rly_full_validation.pdf.gz	495.4 KB	Display
Data in XML	7rly_validation.xml.gz	46 KB	Display
Data in CIF	7rly_validation.cif.gz	63.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rl/7rly ftp://data.pdbj.org/pub/pdb/validation_reports/rl/7rly	HTTPS FTP

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Related structure data

Related structure data	7rlvC 7rlwC 7rlxC 7rlzC 7rm0C 7rm1C 7rm3C 1xiwS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7k7r-2 1mrd-d 7rlv-3 2r1x-d 5mv4-4 7rly-3 3t4y-d 3okk-d 7rlv-1 4odt-d 3i02-1 6uud-d 3hzk-d 3ggw-2 6cdm-1 3v0w-d 5fgc-d 4xmk-2 3ijh-1 6bzw-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

P: peptide from Circumsporozoite protein variant VK210

B: 2F2 Fab light chain

A: 2F2 Fab heavy chain

D: 2F2 Fab light chain

C: 2F2 Fab heavy chain

F: 2F2 Fab light chain

E: 2F2 Fab heavy chain

R: peptide from Circumsporozoite protein variant VK210

Q: peptide from Circumsporozoite protein variant VK210

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

1

P: peptide from Circumsporozoite protein variant VK210

D: 2F2 Fab light chain

C: 2F2 Fab heavy chain

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

2

B: 2F2 Fab light chain

A: 2F2 Fab heavy chain

Q: peptide from Circumsporozoite protein variant VK210

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

3

F: 2F2 Fab light chain

E: 2F2 Fab heavy chain

R: peptide from Circumsporozoite protein variant VK210

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

Unit cell

Length a, b, c (Å)	71.723, 82.287, 82.747
Angle α, β, γ (deg.)	95.263, 113.784, 111.471
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 190 or (resid 191...
d_2	ens_1	(chain "C" and resid 3 through 214)
d_3	ens_1	(chain "E" and (resid 3 through 190 or (resid 191...
d_1	ens_2	(chain "B" and (resid 1 through 164 or resid 166 through 213))
d_2	ens_2	(chain "D" and (resid 1 through 76 or (resid 77...
d_3	ens_2	(chain "F" and (resid 1 through 164 or resid 166 through 213))
d_1	ens_3	(chain "P" and resid 2 through 14)
d_2	ens_3	chain "Q"
d_3	ens_3	(chain "R" and resid 2 through 14)

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	LYS	C	1 - 220
d_2	1	ens_1	GLN	LYS	E	1 - 220
d_3	1	ens_1	GLN	LYS	G	1 - 220
d_1	1	ens_2	ASP	THR	B	1 - 169
d_1	2	ens_2	GLN	GLU	B	171 - 218
d_2	1	ens_2	ASP	THR	D	1 - 169
d_2	2	ens_2	GLN	GLU	D	171 - 218
d_3	1	ens_2	ASP	THR	F	1 - 169
d_3	2	ens_2	GLN	GLU	F	171 - 218
d_1	1	ens_3	ASP	ASP	A	1 - 13
d_2	1	ens_3	ASP	ASP	I	1 - 13
d_3	1	ens_3	ASP	ASP	H	1 - 13

NCS ensembles :

ID
ens_1
ens_2
ens_3

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.451314906998, 0.787694746075, -0.419346922879), (-0.634262049215, 0.0474075685993, 0.771663252569), (0.627715307801, 0.614238967704, 0.478209141388)	-34.2146554626, -40.6045170818, -5.18300689827
2	given	(-0.538357510639, -0.618298628402, 0.572606319259), (0.721267090344, 0.013337743632, 0.692528619611), (-0.435826771923, 0.785830077505, 0.438777978212)	-9.96383150066, -46.4523002253, 18.2437886952
3	given	(-0.454587312434, 0.784331640649, -0.422106921112), (-0.638191119994, 0.0437717508196, 0.768632635393), (0.621339254944, 0.618795532714, 0.480655405627)	-34.2371418806, -40.784518663, -5.13045069265
4	given	(-0.529949471035, -0.635427339098, 0.561592071593), (0.714370197446, 0.0223526686944, 0.6994108801), (-0.456977875996, 0.771837065014, 0.442084568743)	-10.2563993818, -46.0796340246, 17.8592078193
5	given	(-0.500257292004, -0.646093854188, 0.576459342346), (0.754456119504, 0.0014491292181, 0.656348888754), (-0.424898347303, 0.763256596175, 0.486724524607)	-41.0367974131, 29.7962298764, 18.9406702769
6	given	(-0.471307032515, 0.757639061446, -0.451500535628), (-0.62983660195, 0.0692292650354, 0.773636325224), (0.617394149588, 0.648991803826, 0.444560572499)	2.03428429282, -61.316021517, 68.6543989867

#1: Protein/peptide	peptide from Circumsporozoite protein variant VK210 / CS Mass: 1654.698 Da / Num. of mol.: 3 / Source method: obtained synthetically Source: (synth.) Plasmodium vivax (malaria parasite P. vivax) References: UniProt: P08677
#2: 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)
#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: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 160 / Source method: isolated from a natural source / Formula: H₂O
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: 2.66 Å³/Da / Density % sol: 53.79 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / Details: 0.1M sodium citrate pH 5.0 and PEG 6000

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Data collection

Diffraction	Mean temperature: 80 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033167 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 26, 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: 2.67→29.61 Å / Num. obs: 43179 / % possible obs: 98.3 % / Redundancy: 3.6 % / B_iso Wilson estimate: 46.97 Å² / CC_1/2: 0.987 / Net I/σ(I): 4.7
Reflection shell	Resolution: 2.67→2.77 Å / Redundancy: 3.5 % / Mean I/σ(I) obs: 1.5 / Num. unique obs: 4542 / CC_1/2: 0.669 / % possible all: 97.8

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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: 2.67→29.61 Å / SU ML: 0.3705 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 24.2731
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2272	2162	5.01 %
R_work	0.1854	40999	-
obs	0.1875	43161	98.32 %

Solvent computation

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

Displacement parameters

B_iso mean: 51 Å²

Refinement step

Cycle: LAST / Resolution: 2.67→29.61 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10338	0	0	160	10498

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0023	10595
X-RAY DIFFRACTION	f_angle_d	0.5698	14406
X-RAY DIFFRACTION	f_chiral_restr	0.0437	1610
X-RAY DIFFRACTION	f_plane_restr	0.0046	1839
X-RAY DIFFRACTION	f_dihedral_angle_d	9.623	3789

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	0.554270586479
ens_1	d_3	C	X-RAY DIFFRACTION	Torsion NCS	0.497050721507
ens_2	d_2	B	X-RAY DIFFRACTION	Torsion NCS	0.472642567314
ens_2	d_3	B	X-RAY DIFFRACTION	Torsion NCS	0.524799751227
ens_3	d_2	A	X-RAY DIFFRACTION	Torsion NCS	1.38233952662
ens_3	d_3	A	X-RAY DIFFRACTION	Torsion NCS	1.13712517002

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 (%)
2.67-2.73	0.3359	152	0.2734	2730	X-RAY DIFFRACTION	97.63
2.73-2.8	0.3051	133	0.2641	2685	X-RAY DIFFRACTION	97.98
2.8-2.88	0.3185	148	0.2563	2752	X-RAY DIFFRACTION	98.11
2.88-2.96	0.3192	140	0.2451	2751	X-RAY DIFFRACTION	97.9
2.96-3.06	0.2842	142	0.2339	2711	X-RAY DIFFRACTION	98.24
3.06-3.17	0.2816	148	0.2252	2731	X-RAY DIFFRACTION	98.16
3.17-3.29	0.2823	145	0.2166	2748	X-RAY DIFFRACTION	98.33
3.29-3.44	0.2818	143	0.2004	2706	X-RAY DIFFRACTION	98.38
3.44-3.62	0.2392	138	0.1887	2729	X-RAY DIFFRACTION	98.12
3.62-3.85	0.1985	149	0.173	2722	X-RAY DIFFRACTION	98.29
3.85-4.15	0.2133	140	0.1675	2744	X-RAY DIFFRACTION	97.93
4.15-4.56	0.1841	148	0.1379	2741	X-RAY DIFFRACTION	98.84
4.56-5.22	0.1769	141	0.1405	2741	X-RAY DIFFRACTION	99.14
5.22-6.56	0.1895	151	0.179	2776	X-RAY DIFFRACTION	99.12
6.56-29.61	0.1836	144	0.1697	2732	X-RAY DIFFRACTION	98.66

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	4.15163331616	-0.80521976642	0.075426645721	4.33110061425	0.481015568516	2.62573672029	0.00290284039345	-0.102022319317	-0.877968156853	-0.289723766772	0.389618144789	-0.247713313812	0.707272810126	0.618857215686	-0.434545549421	0.333422600925	0.105687981305	-0.0488220877975	0.526100344575	-0.0818389113189	0.573839476997	-16.6062756702	-74.4946650816	-28.9742264118
2	1.51312734011	-0.0672989167784	0.603589107023	5.24107943874	-3.1100092683	5.02965630278	-0.189985215276	0.0386697482164	-1.2552800691	0.954537045907	0.458070755525	-2.35812823547	0.0751932600061	2.33175617527	-0.0989005210697	0.377586013762	0.115464008652	0.00325934396211	0.899259626248	0.00704513064979	0.819636239556	-6.17907798104	-66.148144846	-31.0961361595
3	1.45843840094	0.92704264605	-0.420788128718	4.15598922987	-1.85944147411	2.57546937838	-0.159355491964	0.322995949055	0.22896668435	-0.616005269176	-0.174340631203	0.623643619384	0.431992316317	-0.624562701742	-0.0824696973309	0.463415415611	-0.116844681029	-0.121446351349	0.696032227376	-0.00973367253247	0.569844894243	-25.8029978706	-15.9955874074	-32.3081888384
4	2.68142651382	1.03562650501	-1.56316957287	2.0982734002	-0.695425346481	3.72213640588	-0.310871882553	0.127530276042	0.650802796659	-0.776615977114	0.525159371654	0.206428518188	0.0454303860546	-0.426744204454	-0.0138135510369	0.60546322562	-0.253621688735	-0.22482060206	0.849752946599	0.0941458209517	0.538109913993	-19.1202573856	-4.67822706927	-48.0323467456
5	8.36588318039	0.607224741285	-1.6529122273	9.61735721914	-1.472205433	7.45695785735	-0.115665676439	0.405517538727	-0.420592884562	-0.867051318901	0.44744439659	0.267003307639	0.0757816515638	-0.284106608612	-0.233470499995	0.382978815614	-0.156620783252	0.0259842034468	0.442547011633	-0.00650102379466	0.295855738489	-13.0369639574	-15.1121287228	-31.2696241456
6	1.7617666051	1.1338432225	-0.742350737512	5.86709398597	-1.2154261285	4.7523426439	-0.523290355832	0.679953406894	-0.113736309275	-0.960074975096	0.321022188246	0.411140099053	0.488701446621	-0.0450352059796	-0.0112511916192	0.70577919207	-0.15373505031	-0.037759376937	0.621905148981	-0.116933804381	0.401303963083	-15.4892794099	-18.7516688231	-41.5869040467
7	1.36682422141	0.749413830331	-0.434540206548	6.41103477576	-1.23358443374	1.91742428963	-0.068751971116	0.300069568235	0.197775064117	-0.839775601498	-0.0103537248041	0.729354370472	0.117404483638	-0.0151415427561	-0.0991791748998	0.396944813712	-0.106357941672	-0.0669680361769	0.606500440771	0.0369858372401	0.364405873332	-18.9538894364	-13.2324948817	-34.3945981807
8	0.885811108309	0.195740514739	-1.14162455496	2.63933793013	-1.80745117819	2.39932606187	0.150422237865	0.201841040354	0.235324273398	0.0398747976393	-0.212041678685	0.433593576089	0.124114471331	-0.429662527928	0.0237660521555	0.281235047034	-0.129516803047	-0.0471836272207	0.577072771647	0.0333500746595	0.312826124649	-23.2378817326	-27.1430083528	-18.6592880662
9	2.69956868406	1.74219080548	1.81652113297	6.20531430086	2.82862516411	2.79000898452	-0.0447638532273	-0.753688766434	0.111245708205	1.03695931772	-0.143617478874	-0.718063346678	0.0965949139048	1.04717377319	-0.205147909726	0.55004021683	-0.19805266159	-0.0803359790083	0.767416881412	-0.0739580254238	0.407564632644	-8.69867111627	-20.9665794397	7.960950591
10	1.48806990394	0.580715704124	-0.47669470314	3.26476919985	0.570883010796	3.99175709023	-0.0951748137163	-0.227099645703	-0.00536314241402	0.198371884708	-0.165951461806	0.137396569358	-0.279413944729	0.057771304051	0.193491693155	0.40545529219	-0.0478874731418	0.0102591302219	0.437719563082	-0.0308895921516	0.37779105848	-20.6936873724	-23.6269033373	-1.08095553522
11	3.56438518508	0.366649671119	-2.99472931947	2.13118067043	-0.794489061095	7.23038237691	-0.29530909109	0.125475332223	-0.625013257032	0.652524562786	-0.340992748858	0.529970928938	-0.741509735488	-0.781721309028	0.409573739676	0.526957110126	0.0297272097954	0.0970549680623	0.477139198422	-0.120251293947	0.57736311078	-23.2311571564	-17.9533606588	5.69900518461
12	2.06090857709	0.806752357099	0.960150828029	2.92648143724	1.06171400339	6.02033352056	0.056865308768	-0.312282883663	-0.237881438355	0.246667411823	-0.0746481634282	0.0550583704925	0.196201269931	-0.316013481812	0.029765687645	0.357198652771	-0.0396209178235	0.10125313561	0.451011446468	0.0294185367749	0.384788295634	-18.5743721171	-24.7273103076	3.35150049101
13	3.32571729645	0.711372479654	-0.989270440422	2.27560694908	0.119378711831	3.2748049235	-0.258130302742	0.360230191038	0.256606393305	-0.26454121698	0.234479497324	-0.00111274352645	0.0741097281793	-0.0387263866735	0.0547358167166	0.297907484057	-0.0900799025919	0.0249514055227	0.398629345925	0.0129651742802	0.303788592696	-4.42357752222	-0.254232237002	-28.9263992036
14	1.15002105929	-0.474849048273	-0.263032565786	7.88892357991	-0.53234944507	2.29222131301	0.0921213021637	-0.21413683496	-0.282374458302	0.319326461879	-0.0904329720483	-0.621513059382	0.263632294795	0.168415283482	0.013729753565	0.210739821917	-0.0212687876601	-0.0183471960146	0.421527696899	-0.0325858052272	0.459526287562	-4.26319315029	-18.70032782	-2.74503647811
15	3.33566613494	-2.01593230461	0.164881282713	3.21169974094	-1.77769202881	2.34824371972	0.294427831802	0.0863503907731	0.0147765171916	-0.563298650547	-0.448913763799	-0.350420962516	0.143562464133	0.474630339216	0.194295921584	0.377690402734	-0.0185256642832	0.0877758647153	0.490227317775	-0.0088744340575	0.292226465949	-17.2066604722	-55.213827504	-45.2855765627
16	3.24669158003	-2.06920599595	-0.12594339198	6.90887502408	0.328317138929	3.77927583241	-0.204139781449	0.462601541411	0.0337648611065	-0.0421648898949	0.0279128799334	0.425892399008	0.128433081967	-0.0203041921046	0.126923202852	0.326794274187	-0.0641477916566	0.106785815563	0.52453457072	0.0446088032465	0.308340540547	-26.6304209106	-58.894290409	-44.131158182
17	1.27717796802	-0.980998246076	0.449522821719	1.88627933055	-0.0571400367281	1.61257955535	-0.151028872779	-0.169713652479	0.197305313573	0.174164306119	-0.0390888876966	-0.112530922741	-0.228698535417	-0.190868722937	0.20711187223	0.268718899979	-0.0855952087629	0.0796612554909	0.499462926309	-0.00603817170853	0.337321869221	-36.7985337204	-36.4803283087	-32.462369913
18	1.67722172254	-0.864955582376	0.678777730107	3.8651567581	1.60225593933	3.67433524721	-0.298094075907	-0.357087180447	0.263010701018	0.233124018526	0.205401660037	0.170002550837	-0.223793288934	-0.443593099276	0.0855840341533	0.355138348012	0.022466025222	0.0782958179714	0.596995321229	-0.0777227631005	0.395742905047	-46.4100009622	-27.6625532007	-30.3918574346
19	0.562500083996	0.361758326812	0.432378931859	8.30407510221	2.87597123318	2.70096861734	0.154204746213	-0.039183632986	0.0350968775996	0.00616048437982	-0.203589579097	0.0618854361487	0.116476312443	0.0980916723718	0.0180797345725	0.205031785469	-0.0247859041743	0.0186967564323	0.479344226845	0.0378407903774	0.356360180217	-23.5645242816	-58.5263207148	-20.5534013125
20	1.17631109914	0.241519535206	0.0997448572213	3.38175003622	0.117216296709	1.43866980793	0.0730859333093	-0.213693566148	-0.0658652516107	0.036102764728	-0.109238912905	-0.301567304322	0.0914307335561	0.317156656612	0.017363893051	0.249537363609	-0.0287757188272	0.0568812280576	0.486505014984	0.00964370108187	0.34665986348	-18.7426308173	-60.9061374449	-22.715390074
21	3.82676571708	0.0598812974595	1.09010213091	0.713028087238	0.81694540973	1.24849156313	0.283438020203	-0.158954110367	-0.0918401838636	0.0698373208434	0.1357647102	0.175161638167	0.345970700996	-1.02075151827	0.472700482018	0.334651946346	-0.124454800758	0.115276274449	0.902096828482	0.157214501844	0.394418945092	-44.1663180071	-39.3847996576	-20.0147807017
22	3.69046686356	0.387784703009	0.600293370624	0.933523669351	-0.131550966758	0.521355596002	0.0480703966462	-0.298881855055	-0.198783808602	0.0950649556717	0.245905401561	0.337288504276	0.0986785732468	-1.17741112372	-0.0895968402764	0.302970468844	-0.170789608239	0.102991559317	0.971324909775	0.169707992544	0.466113997147	-46.7467101516	-42.1646984732	-21.1017040471
23	5.82787940258	-0.689540950973	-1.83259524259	1.61960013974	0.259752638001	2.83857727469	0.0659033716376	0.0955492234057	0.474713846628	-0.00471595640882	0.343621625402	-0.103937004195	0.0777499851424	0.108069137544	0.0274733313355	0.306793000682	0.0313201020974	0.0812737498032	0.482805560642	0.0410551921279	0.525712200754	-4.51235107852	-87.377200649	3.01281065416
24	4.58738978911	-0.951652820887	0.676506090802	3.085311158	0.381056432752	3.06693667874	-0.131938817002	-0.0429494523644	-0.469764946411	-0.510890216053	-0.207628935392	-0.295963888611	0.110960809866	0.132774725298	0.0818583093468	0.13144400234	-0.0125586454943	0.0822570746578	0.37823298422	-0.0475386437533	0.271838558219	-16.5301252605	-84.0989986019	-0.139901429276
25	5.71774091513	-1.06104279264	0.0747148203268	4.45409266173	0.0528266441628	3.29952847904	-0.0156709668871	0.810024121981	-0.514627623617	-0.938486840865	0.237131636211	0.0353082756395	0.143329760881	-0.043307346359	0.179149465467	0.30716380455	0.0102987396282	0.0471517637984	0.358199564373	-0.116627577878	0.379798150199	-13.3609738635	-86.5985532108	-7.92148300029
26	8.50773676799	3.83624475649	-1.67238888314	3.64485578032	0.161410477035	2.01346043663	-0.226529894404	0.720038421198	-0.360531828879	-0.335838780752	0.218303896303	-0.415697730069	0.0235225160832	0.538960717712	-0.125101083628	0.215386984929	-0.00746651765397	0.0408314116309	0.507121178896	-0.0331208652171	0.504106385059	-3.86816693649	-84.331235055	-5.4872061152
27	6.08527245366	1.68992816942	-0.89969964816	1.03046830898	0.120568338821	0.371416391101	0.22501357699	-0.834370484811	-0.309096959198	0.517750293853	0.0849835061475	-0.12595575771	0.189942804907	0.0960224099345	0.265350265297	0.265308245738	-0.0185860249638	0.143057696619	0.547150648486	0.131446580782	0.523844994328	-16.5749894563	-83.6578803513	6.13446217175
28	8.99858186436	3.45272128174	-0.125218109217	1.77115939078	-0.490374184872	0.412998246933	-0.129955891104	0.0543421514221	0.220328651127	-0.13846654815	0.137936718369	0.0955107708105	0.0761922491994	0.0704511266983	-0.228598552089	0.25932905295	-0.0125351553708	0.0956475322693	0.429750745241	-0.101492796813	0.414988337551	8.74548313567	-76.3003654531	-0.69360824063
29	3.50232232021	-0.226068945306	0.336361929705	7.13558443823	3.89988191765	3.18248847373	0.0467421320982	-0.464189055578	0.511846558998	0.141990665516	0.216097963242	-0.253036466503	-0.251816275786	0.094192306463	-0.167159180678	0.266712303052	-0.00873499226347	0.104216088916	0.477538679893	-0.114059587471	0.422726966655	13.9322244415	-56.4162896748	8.68750766456
30	3.49905115125	1.15935702069	1.31728777905	5.30745260828	3.26519392453	4.42433027126	-0.15635025105	-1.09522160518	0.55711624575	0.724748020683	-0.0905997476763	-0.45950606707	0.425856209981	0.0435502706525	-0.182269855743	0.377171564396	0.0238183217362	-0.111278768889	0.807697049412	-0.0618591936904	0.538343495221	16.5009473433	-59.0665396962	17.0926466526
31	5.14802121886	0.228109051751	0.515081853522	7.37999078085	5.10070539018	4.17524502033	0.0952582925057	-0.155743452333	0.427760724628	-0.220601619344	-0.276458078647	-0.129498031039	-0.117714469443	-0.47529816508	0.214029867632	0.193525277561	0.061052994806	0.0425167781399	0.516199110323	0.0148517914359	0.465272691376	5.47020672554	-69.254428938	-1.36274978009
32	3.25016312667	0.189679876122	0.441340137162	4.77255056579	2.57869626926	3.83618299543	0.101721739733	-0.629932548315	0.747930227335	0.402267481564	0.321527309563	-0.866066352069	-0.0146373144597	0.173949968154	-0.495008148377	0.274706494155	-0.0372604388496	0.0362517526397	0.629859842845	-0.2022158261	0.664943297088	20.2060800674	-54.329348854	11.7582130619
33	4.62474870229	0.939962429118	4.7455048487	2.14311073277	1.5445380723	6.741860681	-0.103357257596	0.307603560386	0.378300548067	0.115787191724	0.249756875963	0.331003437486	-0.523152838046	0.734334613321	-0.154016681407	0.224816424842	0.00269498312722	0.0900969060605	0.379044123038	-0.0148432816935	0.362053060204	-21.3280817748	-60.6635769594	10.7001570253
34	1.69679266414	-1.37910212216	0.185336409487	3.26871372191	0.0125034503091	4.63057287273	-0.0681402713978	0.109850874014	0.0048706269696	0.160199552119	0.0482709021003	0.160715764376	-0.0663949131606	0.122954184755	0.0101134828114	0.173483509801	-0.0674562000181	0.115104169295	0.396471638215	0.00907781281882	0.352556180841	-25.7133319588	-72.9060363812	5.26319916502
35	3.28905788922	-0.835530204658	0.726831158537	1.63363133934	0.362442638063	1.43965430692	-0.244180814019	-0.325236216453	-0.206455742963	0.297594010791	-0.078751698151	0.0406313617282	0.245881058518	-0.0297649349017	0.0429458174617	0.245864758009	-0.0533574046219	0.174524592176	0.556119302918	0.0359266669971	0.430441686302	-28.2739061319	-72.2303310528	14.8191306693
36	5.10650297423	-0.569309949022	4.56025873049	2.77212684664	-0.747868436021	4.21011627527	-0.000458351065181	-0.393003942085	0.116518507152	0.154801082612	-0.121591986891	-0.147383316121	-0.0662571657807	-0.018542419621	0.287162396604	0.221074022009	-0.0381587418617	0.0520959007757	0.569185951813	0.0109691695692	0.430656828772	-25.025490292	-64.9820374547	13.4481734405
37	2.57266427179	0.638215513031	1.01048821248	1.58836910859	-0.0410462593705	0.620133620211	-0.0497383674591	0.100509723417	-0.125287006451	-0.0878685417623	0.132209439883	-0.0663602656444	-0.044640838422	0.0279082949302	-0.203685192332	0.212474000733	-0.0410936467264	0.0529596120862	0.434975735769	-0.0568897407944	0.309987872406	-20.7098548061	-72.7935916074	0.562912496686
38	2.42703478425	1.75949925886	0.479092737855	1.48524672382	0.250691330257	0.694457681658	0.299747504168	0.201063392545	0.160530167454	0.269899761009	-0.230423775782	-0.130725035581	-0.389240808862	-0.479057483865	0.00290256139117	0.285621345868	0.00288055298813	0.0711615857476	0.466622548428	-0.0461043597385	0.362165088933	-3.11164810173	-50.2705630213	14.7416432589
39	3.40442283455	0.303386070117	-0.981948426065	1.73288501797	0.552794799577	2.86341415622	0.192075474829	-0.0270966828335	0.294033644283	-0.375999357303	-0.259753956756	-0.765230588766	-0.476651545804	0.847945099534	-0.35552495027	0.319689223322	0.0259088222994	0.211233430591	0.606207904861	0.105189457922	0.526283636848	10.6229630768	-51.789321649	2.51936859767
40	3.73202272083	-0.182433920919	-2.25666176098	1.71142792097	-0.298055449424	5.36643255135	0.0642987045959	0.242217013171	0.0945721802327	-0.254856892963	-0.295260037549	-0.258261592654	-0.230012043771	0.0402531588758	0.181699148635	0.273384542507	0.000592118277202	0.068960351245	0.456895273338	-0.00949805966151	0.373858740465	0.611893543569	-53.8585939107	2.93507471687
41	6.81253462361	-1.24239876278	-2.91254483118	4.06161764715	0.0682338131854	8.14229721961	0.504504589783	0.893544213989	1.35836735954	-0.186512804787	-0.109064709539	-0.32599232961	-0.746586626315	-0.283567331271	-0.226208917523	0.48267851179	0.110448785839	0.125778172821	0.322600435088	-0.0180683575418	0.526678512932	0.884979685043	-44.2441980187	2.57161297375
42	6.01417638601	-0.998342709088	-1.90940370672	3.80678913804	-3.25312361819	4.60326462956	0.0174847864633	0.187090910412	0.320274423488	0.640734067037	0.221807634067	1.23089237962	-0.806647554752	-0.304988399316	-0.397662559442	0.301170390341	-0.0153046757645	0.0284946943408	0.448190046266	-0.0473899353465	0.55186803587	-31.9933680507	-80.0947140395	-0.705433850101
43	0.957187912134	-0.373067861343	-0.182702738538	0.936452554076	0.358569159935	0.367308456894	-0.113873872394	-0.20068703777	0.149993209607	0.0633380030673	0.0364432001826	0.148004614001	0.14471202167	0.2747735458	-0.374659306625	0.822342040929	-0.261335492305	0.531378694455	1.14464974207	0.0484161598145	0.955891154092	-31.5926895875	-88.1592421575	8.4194888157
44	2.84550069279	4.16619600738	-1.05473737744	8.51711936151	-4.09972501528	9.49176475908	-0.796204808316	0.336482628007	-0.189051208128	-1.40429011924	0.0847869435644	-0.617755407494	0.948470547609	1.01317506534	0.843325713511	0.80694792465	-0.138823036167	0.126059018759	0.60599826556	0.0289361991461	0.4065537613	-1.13803400829	-1.97966821597	-45.0132429186
45	2.48371029486	-0.964628819351	1.38792576471	2.93668525285	2.38717845118	4.11916283151	0.784401956316	0.12820885171	1.40948924939	-0.680264590738	-0.688087976879	-0.94018015474	-1.75046679279	0.492755639439	-0.0516337540157	1.01066633422	-0.190581184832	0.0120803831007	0.617331162868	0.104269230949	0.610484194433	-12.0999092372	4.49205093359	-43.7173544454

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 'P' and (resid 2 through 7 )	P	A	2 - 7	1 - 6
2	2	chain 'P' and (resid 8 through 16 )	P	A	8 - 16	7 - 15
3	3	chain 'B' and (resid 1 through 25 )	B	B	1 - 25	1 - 25
4	4	chain 'B' and (resid 26 through 32 )	B	B	26 - 32	26 - 37
5	5	chain 'B' and (resid 33 through 48 )	B	B	33 - 48	38 - 53
6	6	chain 'B' and (resid 49 through 69 )	B	B	49 - 69	54 - 74
7	7	chain 'B' and (resid 70 through 101 )	B	B	70 - 101	75 - 106
8	8	chain 'B' and (resid 102 through 113 )	B	B	102 - 113	107 - 118
9	9	chain 'B' and (resid 114 through 128 )	B	B	114 - 128	119 - 133
10	10	chain 'B' and (resid 129 through 150 )	B	B	129 - 150	134 - 155
11	11	chain 'B' and (resid 151 through 163 )	B	B	151 - 163	156 - 168
12	12	chain 'B' and (resid 164 through 213 )	B	B	164 - 213	169 - 218
13	13	chain 'A' and (resid 3 through 111 )	A	C	3 - 111	1 - 117
14	14	chain 'A' and (resid 112 through 215 )	A	C	112 - 215	118 - 221
15	15	chain 'D' and (resid 1 through 32 )	D	D	1 - 32	1 - 37
16	16	chain 'D' and (resid 33 through 83 )	D	D	33 - 83	38 - 88
17	17	chain 'D' and (resid 84 through 163 )	D	D	84 - 163	89 - 168
18	18	chain 'D' and (resid 164 through 213 )	D	D	164 - 213	169 - 218
19	19	chain 'C' and (resid 3 through 44 )	C	E	3 - 44	1 - 42
20	20	chain 'C' and (resid 45 through 111 )	C	E	45 - 111	43 - 117
21	21	chain 'C' and (resid 112 through 157 )	C	E	112 - 157	118 - 163
22	22	chain 'C' and (resid 158 through 215 )	C	E	158 - 215	164 - 221
23	23	chain 'F' and (resid 1 through 25 )	F	F	1 - 25	1 - 25
24	24	chain 'F' and (resid 26 through 48 )	F	F	26 - 48	26 - 53
25	25	chain 'F' and (resid 49 through 69 )	F	F	49 - 69	54 - 74
26	26	chain 'F' and (resid 70 through 83 )	F	F	70 - 83	75 - 88
27	27	chain 'F' and (resid 84 through 101 )	F	F	84 - 101	89 - 106
28	28	chain 'F' and (resid 102 through 113 )	F	F	102 - 113	107 - 118
29	29	chain 'F' and (resid 114 through 150 )	F	F	114 - 150	119 - 155
30	30	chain 'F' and (resid 151 through 163 )	F	F	151 - 163	156 - 168
31	31	chain 'F' and (resid 164 through 174 )	F	F	164 - 174	169 - 179
32	32	chain 'F' and (resid 175 through 213 )	F	F	175 - 213	180 - 218
33	33	chain 'E' and (resid 3 through 24 )	E	G	3 - 24	1 - 22
34	34	chain 'E' and (resid 25 through 59 )	E	G	25 - 59	23 - 58
35	35	chain 'E' and (resid 60 through 72 )	E	G	60 - 72	59 - 71
36	36	chain 'E' and (resid 73 through 87 )	E	G	73 - 87	72 - 89
37	37	chain 'E' and (resid 88 through 111 )	E	G	88 - 111	90 - 117
38	38	chain 'E' and (resid 112 through 124 )	E	G	112 - 124	118 - 130
39	39	chain 'E' and (resid 125 through 145 )	E	G	125 - 145	131 - 151
40	40	chain 'E' and (resid 146 through 203 )	E	G	146 - 203	152 - 209
41	41	chain 'E' and (resid 204 through 214 )	E	G	204 - 214	210 - 220
42	42	chain 'R' and (resid 2 through 10 )	R	H	2 - 10	1 - 9
43	43	chain 'R' and (resid 11 through 17 )	R	H	11 - 17	10 - 16
44	44	chain 'Q' and (resid 2 through 7 )	Q	I	2 - 7	1 - 6
45	45	chain 'Q' and (resid 8 through 14 )	Q	I	8 - 14	7 - 13

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